Crystallography Open Database

Information card for entry 1516438

Preview

Coordinates	1516438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O3 S
Calculated formula	C13 H12 N3 O3 S
Title of publication	Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†
Authors of publication	Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2009
Journal volume	113
Journal issue	27
Pages of publication	11725
a	29.3274 ± 0.0005 Å
b	6.97802 ± 0.00013 Å
c	16.074 ± 0.0003 Å
α	90°
β	121.103 ± 0.0007°
γ	90°
Cell volume	2816.61 ± 0.09 Å³
Cell temperature	273.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516438.cif
114863	2014-05-29	cif/ Adding structures of 1516438 via cif-deposit CGI script.	1516438.cif