Crystallography Open Database

Information card for entry 7212094

7212093 << 7212094 >> 7212095

Preview

Coordinates	7212094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 S3
Calculated formula	C22 H12 S3
SMILES	c12c(c3c(Cc4ccccc34)s2)sc2c1sc1c2c2c(C1)cccc2
Title of publication	Synthesis and characterisation of new diindenodithienothiophene (DITT) based materials
Authors of publication	Afonina, Irina; Skabara, Peter J.; Vilela, Filipe; Kanibolotsky, Alexander L.; Forgie, John C.; Bansal, Ashu K.; Turnbull, Graham A.; Samuel, Ifor D. W.; Labram, John G.; Anthopoulos, Thomas D.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	6
Pages of publication	1112
a	15.8475 ± 0.0014 Å
b	15.8514 ± 0.0014 Å
c	6.9724 ± 0.0004 Å
α	90°
β	98.498 ± 0.006°
γ	90°
Cell volume	1732.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.2576
Weighted residual factors for all reflections included in the refinement	0.2819
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
180451 (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 7/21/20.	7212094.cif
92601	2014-01-12	cif/ Adding structures of 7212094 via cif-deposit CGI script.	7212094.cif