Crystallography Open Database

Information card for entry 2100008

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Structure parameters

Chemical name	(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) green form
Formula	C16 H16 Cl2 Cu N4
Calculated formula	C16 H16 Cl2 Cu N4
SMILES	[Cu]1(Cl)(Cl)n2c(cc(C)[n]2c2cc(C)nc(c3ccccc3)[n]12)C
Title of publication	Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)
Authors of publication	Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	164 - 173
a	7.2156 ± 0.0003 Å
b	11.6522 ± 0.0004 Å
c	20.3956 ± 0.0008 Å
α	90°
β	99.841 ± 0.001°
γ	90°
Cell volume	1689.58 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0467
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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