Crystallography Open Database

Information card for entry 4310132

Preview

Coordinates	4310132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N4 O2 S3
Calculated formula	C36 H34 N4 O2 S3
SMILES	c1(ccccc1)S(c1ccccc1)(#N)N=S(c1ccccc1)(=NS(c1ccccc1)(c1ccccc1)#N)c1ccccc1.O.O
Title of publication	Synthesis and Properties of Ph2S(N(Ph2)S\τbN)2
Authors of publication	Takayoshi Fujii; Mihoko Kanno; Mitsuo Hirata; Teruyoshi Fujimori; Toshiaki Yoshimura
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8653 - 8655
a	26.83 ± 0.002 Å
b	8.968 ± 0.002 Å
c	17.906 ± 0.002 Å
α	90°
β	128.616 ± 0.004°
γ	90°
Cell volume	3366.3 ± 0.9 Å³
Cell temperature	296.2 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	0.0398
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310132.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310132.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310132.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310132.cif