Crystallography Open Database

Information card for entry 4306948

Preview

Coordinates	4306948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Cu N5
Calculated formula	C12 H8 Cu N5
Title of publication	In Situ Solvothermal Generation of 1,2,4-Triazolates and Related Compounds from Organonitrile and Hydrazine Hydrate: A Mechanism Study
Authors of publication	Lin Cheng; Wei-Xiong Zhang; Bao-Hui Ye; Jian-Bin Lin; Xiao-Ming Chen
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1135 - 1143
a	11.4967 ± 0.001 Å
b	11.4967 ± 0.001 Å
c	18.224 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2408.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179107 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306948.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306948.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306948.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306948.cif