Crystallography Open Database

Information card for entry 1519568

1519567 << 1519568 >> 1519569

Preview

Coordinates	1519568.cif

Structure parameters

Formula	C36 H36 Cu4 N12 O20
Calculated formula	C36 H28 Cu4 N12 O20
SMILES	[Cu]12(ON(=O)=O)([OH2])[n]3ccccc3c3[n]1c(ccc3)C1=[N]2[N]2=Cc3ccccc3[O]3[Cu]2(O1)([O]1[Cu]23(OC3=[N]([Cu]4(ON(=O)=O)([OH2])[n]5ccccc5c5[n]4c3ccc5)[N]2=Cc2ccccc12)[OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-]
Title of publication	C36H36Cu4N12O20
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	976
a	6.9577 ± 0.0003 Å
b	17.101 ± 0.0007 Å
c	17.8604 ± 0.0008 Å
α	90°
β	97.345 ± 0.002°
γ	90°
Cell volume	2107.66 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1022
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519568.cif
136174	2015-05-13	cif/ Adding structures of 1519568 via cif-deposit CGI script.	1519568.cif