Crystallography Open Database

Information card for entry 1516441

Preview

Coordinates	1516441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3 O3 S
Calculated formula	C15 H16 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	7.0287 ± 0.0005 Å
b	8.6449 ± 0.0006 Å
c	13.1179 ± 0.0008 Å
α	93.794 ± 0.004°
β	99.168 ± 0.004°
γ	100.054 ± 0.004°
Cell volume	771.18 ± 0.09 Å³
Cell temperature	273.1 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 for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	1516441.cif
114866	2014-05-29	cif/ Adding structures of 1516441 via cif-deposit CGI script.	1516441.cif