Crystallography Open Database

Information card for entry 1500034

Preview

Coordinates	1500034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cu N12 O8
Calculated formula	C22 H30 Cu N12 O8
SMILES	[Cu](n1nc2c(n1)N(C)C(=O)N(C)C2=O)(n1nc2c(n1)N(C)C(=O)N(C)C2=O)([n]1ccccc1)([n]1ccccc1)([OH2])[OH2].O.O
Authors of publication	Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
Journal of publication	Polyhedron
Year of publication	2009
Journal volume	28
Pages of publication	911 - 916
a	8.6913 ± 0.0005 Å
b	11.2673 ± 0.0007 Å
c	14.9465 ± 0.0009 Å
α	110.327 ± 0.001°
β	92.4 ± 0.001°
γ	98.579 ± 0.001°
Cell volume	1350.22 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0302
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176729 (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 1.	1500034.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500034.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500034.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	1500034.cif