Crystallography Open Database

Information card for entry 7218743

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Structure parameters

Formula	C14 H4 S12
Calculated formula	C14 H4 S12
SMILES	C1=CSC2=C(S1)SC(=C1SC3=C(S1)SC(=C1SC4=C(S1)SC=CS4)S3)S2
Title of publication	Full-capped 12-S-atom TTP derivatives (BV-TTP, BE-TTP, EM-TTP and EV-TTP): syntheses, structures and charge transport properties
Authors of publication	Fang, Qi; Chen, Hong-feng; Lei, Hong; Xue, Gang; Chen, Xia
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	787
a	6.4084 ± 0.0004 Å
b	17.7164 ± 0.0012 Å
c	9.0918 ± 0.0006 Å
α	90°
β	109.547 ± 0.004°
γ	90°
Cell volume	972.74 ± 0.11 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218743.cif
180518	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218743.cif
133133	2015-03-06	cif/ Updating files of 7218742, 7218743, 7218744, 7218745, 7218746 Original log message: Adding full bibliography for 7218742--7218746.cif.	7218743.cif
127061	2014-11-12	cif/ Adding structures of 7218742, 7218743, 7218744, 7218745, 7218746 via cif-deposit CGI script.	7218743.cif