Crystallography Open Database

Information card for entry 4002677

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Structure parameters

Formula	C58 H72 N2 O2 S6
Calculated formula	C58 H72 N2 O2 S6
SMILES	CCCCCCc1sc(c2sc(c3sc(C4N(C(=O)C5=C(N(C(=O)C=45)C[C@@H](CC)CCCC)c4sc(c5sc(c6sc(CCCCCC)cc6)cc5)cc4)C[C@H](CC)CCCC)cc3)cc2)cc1
Title of publication	Packing Principles for Donor–Acceptor Oligomers from Analysis of Single Crystals
Authors of publication	Huang, Chi-Feng; Wu, San-Lien; Huang, Yi-Fan; Chen, Ying-Cheng; Chang, Shu-Ting; Wu, Tzu-Yi; Wu, Kuan-Yi; Chuang, Wei-Tsung; Wang, Chien-Lung
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	15
Pages of publication	5175
a	9.7756 ± 0.0008 Å
b	10.5354 ± 0.0009 Å
c	14.2909 ± 0.0012 Å
α	80.888 ± 0.004°
β	87.554 ± 0.004°
γ	67.288 ± 0.004°
Cell volume	1340.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4002677.cif
186210	2016-09-06	cif/ Adding structures of 4002677 via cif-deposit CGI script.	4002677.cif