Crystallography Open Database

Information card for entry 1512895

Preview

Coordinates	1512895.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dichlorido(4-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)copper
Formula	C13 H11 Cl2 Cu N5
Calculated formula	C13 H11 Cl2 Cu N5
SMILES	[Cu]12(Cl)(Cl)[n]3c(nc(cc3n3[n]2ccc3)C)c2[n]1cccc2
Title of publication	Mono-, di-, tetra- and heptanuclear copper(II) complexes with 4-(3,5-di-R-1H-pyrazol-1-yl)-6-methyl-2-(pyridin-2-yl)pyrimidines (R = H, Me): Syntheses, crystal structures and electrospray ionization mass spectrometry
Authors of publication	Mark B. Bushuev; Yuri V. Gatilov; Elena B. Nikolaenkova; Vladimir G. Vasiliev; Viktor P. Krivopalov
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	95 - 103
a	9.233 ± 0.002 Å
b	9.31 ± 0.003 Å
c	16.356 ± 0.005 Å
α	90°
β	92.914 ± 0.013°
γ	90°
Cell volume	1404.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512895.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512895.cif
91056	2013-12-03	cif/ Adding structures of 1512895 via cif-deposit CGI script.	1512895.cif