Crystallography Open Database

Information card for entry 4510164

Preview

Coordinates	4510164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 O4 S10
Calculated formula	C16 H10 O4 S10
SMILES	S1C2=C(SC(S2)=C2SC3=C(S2)SCCS3)SC1=C1SC(=C(S1)C(=O)OC)C(=O)OC
Title of publication	Two-Dimensional Brickblock Arrangement in Bis-Fused Tetrathiafulvalene Semiconductors
Authors of publication	Terauchi, Takeshi; Sumi, Satoshi; Kobayashi, Yuka; Matsushita, Yoshitaka; Sato, Akira
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1412
a	8.1166 ± 0.0015 Å
b	9.2828 ± 0.0017 Å
c	14.75 ± 0.003 Å
α	76.56 ± 0.006°
β	84.187 ± 0.008°
γ	85.037 ± 0.008°
Cell volume	1073.1 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510164.cif
106382	2014-03-15	cif/ Adding structures of 4510164 via cif-deposit CGI script.	4510164.cif