Crystallography Open Database

Information card for entry 4510005

Preview

Coordinates	4510005.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrathiafulvalene chloranil
Formula	C12 H4 Cl4 O2 S4
Calculated formula	C12 H4 Cl4 O2 S4
SMILES	S1C=CSC1=C1SC=CS1.ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl
Title of publication	The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing, and Electronic Structure
Authors of publication	Lapidus, Saul H.; Naik, Amit; Wixtrom, Alex; Massa, Nestor E.; Ta Phuoc, Vinh; del Campo, Leire; Lebègue, Sébastien; Ángyán, János G.; Abdel-Fattah, Tarek; Pagola, Silvina
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	91
a	10.7692 ± 0.0003 Å
b	11.0465 ± 0.0003 Å
c	6.6085 ± 0.0001 Å
α	101.356 ± 0.003°
β	93.669 ± 0.002°
γ	89.295 ± 0.001°
Cell volume	769.19 ± 0.03 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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 R(I) for significantly intense reflections	0.0295
Goodness-of-fit parameter for all reflections	1.34
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.699931 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179647 (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 4/51/00.	4510005.cif
104169	2014-03-10	cif/ Adding structures of 4510005 via cif-deposit CGI script.	4510005.cif