Crystallography Open Database

Information card for entry 4331733

Preview

Coordinates	4331733.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-(i-PrS)2C6H3NHCON3
Formula	C13 H18 N4 O S2
Calculated formula	C13 H18 N4 O S2
SMILES	S(C(C)C)c1c(SC(C)C)c(NC(=O)N=N#N)ccc1
Title of publication	Systematic Investigation of Relationship between Strength of NH...S Hydrogen Bond and Reactivity of Molybdoenzyme Models
Authors of publication	Taka-aki Okamura; Yasuhito Ushijima; Yui Omi; Kiyotaka Onitsuka
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	381 - 394
a	17.893 ± 0.005 Å
b	9.44 ± 0.002 Å
c	18.631 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3147 ± 1.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331733.cif
97842	2014-01-29	cif/ Adding structures of 4331733 via cif-deposit CGI script.	4331733.cif