Crystallography Open Database

Information card for entry 4507493

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Structure parameters

Formula	C25 H22 N2 S
Calculated formula	C25 H22 N2 S
SMILES	S(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)c1ccccc1
Title of publication	Unusual Twisting and Bending of Phenyltriene with Methylthiolated Biphenyl Sulfane Group in the Crystalline State
Authors of publication	Seo, Ji-Youn; Jazbinsek, Mojca; Choi, Eun-Young; Lee, Seung-Heon; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Kwon, O-Pil
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1014
a	5.9245 ± 0.0004 Å
b	45.446 ± 0.003 Å
c	7.7993 ± 0.0006 Å
α	90°
β	94.178 ± 0.002°
γ	90°
Cell volume	2094.3 ± 0.3 Å³
Cell temperature	290 ± 1 K
Ambient diffraction temperature	290 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507493.cif
179610	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507493.cif
85539	2013-05-07	cif/ Adding structures of 4507493 via cif-deposit CGI script.	4507493.cif