Crystallography Open Database

Information card for entry 4510076

Preview

Coordinates	4510076.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Bis-((4,6-Dimethyl-nicotinonitrile-yl)-sulfanyl)-benzene
Formula	C24 H22 N4 S2
Calculated formula	C24 H22 N4 S2
SMILES	S(c1nc(cc(c1C#N)C)C)Cc1c(cccc1)CSc1nc(cc(c1C#N)C)C
Title of publication	Polymorphic Signature of the Anti-inflammatory Activity of 2,2′-{[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile)
Authors of publication	Dubey, Rashmi; Singh, Praveen; Singh, Ajeet K.; Yadav, Manoj K.; Swati, D.; Vinayak, Manjula; Puerta, Carmen; Valerga, Pedro; Ravi Kumar, K.; Sridhar, B.; Tewari, Ashish K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1347
a	10.667 ± 0.002 Å
b	18.767 ± 0.004 Å
c	11.252 ± 0.002 Å
α	90°
β	93.53 ± 0.03°
γ	90°
Cell volume	2248.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1065
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation probe	x-ray
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510076.cif
106307	2014-03-15	cif/ Adding structures of 4510076, 4510077, 4510078 via cif-deposit CGI script.	4510076.cif