Crystallography Open Database

Information card for entry 4507494

Preview

Coordinates	4507494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N2 S
Calculated formula	C24 H20 N2 S
SMILES	S(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)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	5.7277 ± 0.0003 Å
b	43.616 ± 0.002 Å
c	8.0965 ± 0.0005 Å
α	90°
β	91.1839 ± 0.0017°
γ	90°
Cell volume	2022.23 ± 0.19 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	0.1204
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179610 (current)	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.	4507494.cif
85540	2013-05-07	cif/ Adding structures of 4507494 via cif-deposit CGI script.	4507494.cif