Crystallography Open Database

Information card for entry 7211348

Preview

Coordinates	7211348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H0 O2 S4
Calculated formula	C11 O2 S4
SMILES	C(=O)(C1=CSC(=C2Sc4c(cccc4)S2)S1)O
Title of publication	Solid state photodimerisation of tetrathiafulvalene derivatives bearing carboxylate and carboxylic acid substituents
Authors of publication	Simao, Claudia; Mas-Torrent, Marta; André, Vânia; Teresa Duarte, M.; Techert, Simone; Veciana, Jaume; Rovira, Concepció
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	46
Pages of publication	9878
a	3.848 ± 0.006 Å
b	11.006 ± 0.009 Å
c	26.045 ± 0.008 Å
α	99.47 ± 0.03°
β	90°
γ	90°
Cell volume	1088 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 21/b 1 1
Hall space group symbol	-P 2xab
Residual factor for all reflections	0.2531
Residual factor for significantly intense reflections	0.1432
Weighted residual factors for significantly intense reflections	0.3231
Weighted residual factors for all reflections included in the refinement	0.3774
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180444 (current)	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 7/21/13.	7211348.cif
91436	2013-12-13	cif/ Adding structures of 7211348, 7211349 via cif-deposit CGI script.	7211348.cif