Crystallography Open Database

Information card for entry 8102777

Preview

Coordinates	8102777.cif

Structure parameters

Chemical name	(quinary-imidazole-N) copper) 3-hydroxy-2-naphthoate
Formula	C37 H31 Cu N10 O7
Calculated formula	C37 H31 Cu N10 O7
SMILES	[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1c[nH]cc1)[n]1c[nH]cc1.C(=O)(c1c(O)cc2c(c1)cccc2)[O-].c1(C(=O)[O-])c(cc2c(c1)cccc2)O.O
Title of publication	Crystal structure of pentakis(imidazole-N)copper(II) bis(3-hydroxy-2-naphthoate) hydrate, [Cu(C3H3N2)5](C11H7O3)2 · H2O
Authors of publication	Xiaolei Zhao; Ke Zhang; Qing Xue; Yu Huo; Gaopeng Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	515
a	9.6494 ± 0.0005 Å
b	9.7973 ± 0.0005 Å
c	20.9116 ± 0.0012 Å
α	78.132 ± 0.003°
β	87.613 ± 0.003°
γ	77.656 ± 0.003°
Cell volume	1889.95 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176728 (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 8.	8102777.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102777.cif
13516	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102777 via cif-deposit CGI script.	8102777.cif