Crystallography Open Database

Information card for entry 4336152

Preview

Coordinates	4336152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Cl Cu N4 O9
Calculated formula	C16.99 H22.57 Cl Cu N4 O8.94
Title of publication	Reaction of a Copper(II)-Nitrosyl Complex with Hydrogen Peroxide: Phenol Ring Nitration through a Putative Peroxynitrite Intermediate
Authors of publication	Apurba Kalita; Ramesh C. Deka; Biplab Mondal
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10897 - 10903
a	9.8228 ± 0.0002 Å
b	10.264 ± 0.0002 Å
c	11.3496 ± 0.0002 Å
α	89.626 ± 0.001°
β	82.154 ± 0.001°
γ	76.953 ± 0.001°
Cell volume	1103.96 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
179464 (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 4/33/61.	4336152.cif
102126	2014-02-19	cif/ Adding structures of 4336152 via cif-deposit CGI script.	4336152.cif