Crystallography Open Database

Information card for entry 2204322

2204321 << 2204322 >> 2204323

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Structure parameters

Chemical name	Chlorobis(1,10-phenanthroline)copper(II) 5-nitroisophthalate(1-) dihydrate
Formula	C32 H24 Cl Cu N5 O8
Calculated formula	C32 H24 Cl Cu N5 O8
SMILES	[Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O=C(O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O.O
Title of publication	Chlorobis(1,10-phenanthroline)copper(II) 5-nitroisophthalate(1‒) dihydrate
Authors of publication	Ming-De Ye; Hong-Ping Xiao; Mao-Lin Hu
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	10
Pages of publication	m1516 - m1518
a	10.5099 ± 0.0013 Å
b	12.1597 ± 0.0014 Å
c	12.5348 ± 0.0014 Å
α	72.798 ± 0.003°
β	84.99 ± 0.002°
γ	77.968 ± 0.003°
Cell volume	1496.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1737
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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