Crystallography Open Database

Information card for entry 1500028

Preview

Coordinates	1500028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Cu N13 O4
Calculated formula	C18 H29 Cu N13 O4
SMILES	[Cu]12(n3nc4c(n3)N(C)C(=O)N(C)C4=O)(n3nc4c(n3)N(C)C(=O)N(C)C4=O)[NH2]CCC[NH]1CCC[NH2]2
Authors of publication	Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
Journal of publication	Polyhedron
Year of publication	2010
Journal volume	29
Pages of publication	372 - 378
a	8.4355 ± 0.0006 Å
b	40.985 ± 0.003 Å
c	7.1685 ± 0.0005 Å
α	90°
β	113.298 ± 0.001°
γ	90°
Cell volume	2276.3 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.053
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.255
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.	1500028.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500028.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500028.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.	1500028.cif