Crystallography Open Database

Information card for entry 1500030

Preview

Coordinates	1500030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 Cu2 N14 O18
Calculated formula	C36 H54 Cu2 N14 O18
SMILES	[Cu]12([n]3cccc4c3c3[n]2cccc3cc4)([OH][Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH]1)[OH2])[OH2].O=C1N(C(=O)N(C)c2nn[n-]c12)C.O.O.O.O.O.O=C1N(C)c2nn[n-]c2C(=O)N1C.O.O.O.O.O
Authors of publication	Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
Journal of publication	Inorganic Chemistry Communications
Year of publication	2010
Journal volume	13
Pages of publication	399 - 403
a	9.2352 ± 0.001 Å
b	11.433 ± 0.0013 Å
c	11.7995 ± 0.0013 Å
α	71.035 ± 0.002°
β	87.722 ± 0.002°
γ	77.265 ± 0.002°
Cell volume	1148.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0479
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1500030.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500030.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500030.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.	1500030.cif