Crystallography Open Database

Information card for entry 2100009

Preview

Structure parameters

Chemical name	(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) emerald 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	11.6899 ± 0.0006 Å
b	14.9843 ± 0.0008 Å
c	19.2115 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3365.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.862
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.