guest ::
| Home > Publications database > Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine > print |
| Home > Publications database > Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine > print |
| 001 | 461949 | ||
| 005 | 20250716150739.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.cgd.0c01731 |2 doi |
| 024 | 7 | _ | |a 1528-7483 |2 ISSN |
| 024 | 7 | _ | |a 1528-7505 |2 ISSN |
| 024 | 7 | _ | |a altmetric:100829285 |2 altmetric |
| 024 | 7 | _ | |a WOS:000639012100043 |2 WOS |
| 024 | 7 | _ | |2 openalex |a openalex:W3132241441 |
| 037 | _ | _ | |a PUBDB-2021-03185 |
| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Rekis, Toms |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine |
| 260 | _ | _ | |a Washington, DC |c 2021 |b ACS Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1717062538_383824 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 500 | _ | _ | |a Waiting for fulltext |
| 520 | _ | _ | |a The high-Z′ (Z′ = 7) structure of glycyl-l-valine has been redetermined at 298 K, using synchrotron radiation and exploiting the superspace approach. The analysis of the diffraction data reveals that the structure can be described as a commensurately modulated crystal structure with superspace group P2$_1$2$_1$2$_1$(0σ$_2$0)000 and modulation wave vector q = (0, 2/7, 0). A new Z′ = 1 phase has been discovered for this compound at 323 K that is related to the known Z′ = 7 phase. The origin of the modulated phase has been explored by analyzing intermolecular interactions and molecular conformations in terms of t-plots and through a comparison to (1) the newly discovered high-temperature phase, (2) a hypothetical Z′ = 1 structure at 298 K, and (3) a similar Z′ = 1 structure of the related compound glycyl-l-leucine. The results show that the conformational flexibility of the glycyl-l-valine molecule ensures optimization of the hydrogen-bond network which causes the modulation and thus a high Z′ value of the supercell. This study highlights the elegance and convenience of the superspace approach to explain the occurrence of at least part of the rarely occurring high-Z′ structures of molecular compounds. |
| 536 | _ | _ | |a 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) |0 G:(DE-HGF)POF4-632 |c POF4-632 |f POF IV |x 0 |
| 536 | _ | _ | |a 6G3 - PETRA III (DESY) (POF4-6G3) |0 G:(DE-HGF)POF4-6G3 |c POF4-6G3 |f POF IV |x 1 |
| 536 | _ | _ | |a FS-Proposal: I-20190544 (I-20190544) |0 G:(DE-H253)I-20190544 |c I-20190544 |x 2 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: bib-pubdb1.desy.de |
| 693 | _ | _ | |a PETRA III |f PETRA Beamline P24 |1 EXP:(DE-H253)PETRAIII-20150101 |0 EXP:(DE-H253)P-P24-20150101 |6 EXP:(DE-H253)P-P24-20150101 |x 0 |
| 700 | 1 | _ | |a Schönleber, Andreas |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Noohinejad, Leila |0 P:(DE-H253)PIP1013208 |b 2 |u desy |
| 700 | 1 | _ | |a Tolkiehn, Martin |0 P:(DE-H253)PIP1007498 |b 3 |u desy |
| 700 | 1 | _ | |a Paulmann, Carsten |0 P:(DE-H253)PIP1001761 |b 4 |
| 700 | 1 | _ | |a van Smaalen, Sander |0 P:(DE-H253)PIP1008136 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.cgd.0c01731 |g Vol. 21, no. 4, p. 2324 - 2331 |0 PERI:(DE-600)2048329-6 |n 4 |p 2324 - 2331 |t Crystal growth & design |v 21 |y 2021 |x 1528-7505 |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/461949/files/acs.cgd.0c01731.pdf |y Restricted |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/461949/files/acs.cgd.0c01731.pdf?subformat=pdfa |x pdfa |y Restricted |
| 909 | C | O | |p VDB |o oai:bib-pubdb1.desy.de:461949 |
| 910 | 1 | _ | |a Universität Bayreuth |0 I:(DE-588)1029605-0 |k |b 0 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Universität Bayreuth |0 I:(DE-588)1029605-0 |k |b 1 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Deutsches Elektronen-Synchrotron |0 I:(DE-588b)2008985-5 |k DESY |b 2 |6 P:(DE-H253)PIP1013208 |
| 910 | 1 | _ | |a Deutsches Elektronen-Synchrotron |0 I:(DE-588b)2008985-5 |k DESY |b 3 |6 P:(DE-H253)PIP1007498 |
| 910 | 1 | _ | |a External Institute |0 I:(DE-HGF)0 |k Extern |b 4 |6 P:(DE-H253)PIP1001761 |
| 910 | 1 | _ | |a Universität Bayreuth |0 I:(DE-588)1029605-0 |k |b 5 |6 P:(DE-H253)PIP1008136 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Materie |l Von Materie zu Materialien und Leben |1 G:(DE-HGF)POF4-630 |0 G:(DE-HGF)POF4-632 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-600 |4 G:(DE-HGF)POF |v Materials – Quantum, Complex and Functional Materials |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Materie |l Großgeräte: Materie |1 G:(DE-HGF)POF4-6G0 |0 G:(DE-HGF)POF4-6G3 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-600 |4 G:(DE-HGF)POF |v PETRA III (DESY) |x 1 |
| 914 | 1 | _ | |y 2021 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0160 |2 StatID |b Essential Science Indicators |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |d 2021-02-02 |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0113 |2 StatID |b Science Citation Index Expanded |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |d 2021-02-02 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b CRYST GROWTH DES : 2019 |d 2021-02-02 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0600 |2 StatID |b Ebsco Academic Search |d 2021-02-02 |
| 915 | _ | _ | |a Peer Review |0 StatID:(DE-HGF)0030 |2 StatID |b ASC |d 2021-02-02 |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |d 2021-02-02 |
| 920 | 1 | _ | |0 I:(DE-H253)HAS-User-20120731 |k DOOR ; HAS-User |l DOOR-User |x 0 |
| 920 | 1 | _ | |0 I:(DE-H253)FS-PETRA-S-20210408 |k FS-PETRA-S |l PETRA-S |x 1 |
| 920 | 1 | _ | |0 I:(DE-H253)FS-PETRA-D-20210408 |k FS-PETRA-D |l PETRA-D |x 2 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-H253)HAS-User-20120731 |
| 980 | _ | _ | |a I:(DE-H253)FS-PETRA-S-20210408 |
| 980 | _ | _ | |a I:(DE-H253)FS-PETRA-D-20210408 |
| 980 | _ | _ | |a UNRESTRICTED |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|