Crystallography Open Database

Information card for entry 1512962

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Structure parameters

Formula	C16 H32 Cl2 Cu N4 O8
Calculated formula	C16 H32 Cl2 Cu N4 O8
SMILES	[Cu]123[N]4=C(CC([NH]2CC[N]1=C(CC([NH]3CC4)(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	meso-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradec-4,11-diene) copper(II) perchlorate; an unexpected preparation and structure determination
Authors of publication	Neil F. Curtis; Jan Wikaira
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	14 - 16
a	10.2477 ± 0.0003 Å
b	10.492 ± 0.0002 Å
c	10.9152 ± 0.0003 Å
α	90°
β	111.179 ± 0.003°
γ	90°
Cell volume	1094.32 ± 0.05 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0288
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512962.cif
176729	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 1.	1512962.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512962.cif
91294	2013-12-11	cif/ Adding structures of 1512962 via cif-deposit CGI script.	1512962.cif