Crystallography Open Database

Information card for entry 4327978

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Structure parameters

Formula	C10 H29 Cl4 Cu3 N15 O24
Calculated formula	C10 H29 Cl4 Cu3 N15 O24
SMILES	[Cu]123([n]4n5[Cu]6([OH2])([OH]1[Cu]([OH2])([n]1[n]3c([nH]c1N)N)[n]1[n]6c([nH]c1N)N)[O]=C(Nc5nc4NC(=[O]2)C)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Antisymmetric Exchange in Triangular Tricopper(II) Complexes: Correlation among Structural, Magnetic, and Electron Paramagnetic Resonance Parameters
Authors of publication	Sacramento Ferrer; Francesc Lloret; Emilio Pardo; Juan Modesto Clemente-Juan; Malva Liu-González; Santiago García-Granda
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	985 - 1001
a	11.826 ± 0.005 Å
b	16.272 ± 0.005 Å
c	18.321 ± 0.005 Å
α	90°
β	92.86 ± 0.05°
γ	90°
Cell volume	3521 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 all reflections	0.1065
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327978.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4327978.cif
76922	2013-03-22	cif/ Adding structures of 4327978 via cif-deposit CGI script.	4327978.cif