Crystallography Open Database

Information card for entry 4311530

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Structure parameters

Formula	C18 H18 Cl Cu N7 O4
Calculated formula	C18 H18 Cl Cu N7 O4
SMILES	[Cu]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)N=N#N.Cl(=O)(=O)(=O)[O-]
Title of publication	Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes with Small Molecules
Authors of publication	Akira Wada; Yasutaka Honda; Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Koichiro Jitsukawa; Hideki Masuda
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	5725 - 5735
a	15.22 ± 0.01 Å
b	9.038 ± 0.007 Å
c	14.94 ± 0.01 Å
α	90°
β	94.668 ± 0.009°
γ	90°
Cell volume	2048 ± 2 Å³
Cell temperature	173.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311530.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311530.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311530.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311530.cif
3029	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311530 via cif-deposit CGI script.	4311530.cif