Crystallography Open Database

Information card for entry 1519583

1519582 << 1519583 >> 1519584

Preview

Coordinates	1519583.cif

Structure parameters

Formula	C24 H28 Cl3 N12 O16 Zn2
Calculated formula	C24 H28 Cl3 N12 O16 Zn2
SMILES	c1cccc2C(N)=[N]3[N]4=C(c5cccc6c7cccc8C(N)=[N]9N=C%10c%11cccc[n]%11[Zn]3([n]12)(N%10[Zn]49([n]56)([n]78)([OH2])[OH2])[OH2])N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
Title of publication	C24H28Cl3N12O16Zn2
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	1066
a	20.502 ± 0.004 Å
b	11.575 ± 0.002 Å
c	15.431 ± 0.003 Å
α	90°
β	107.67 ± 0.02°
γ	90°
Cell volume	3489.2 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.113
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1963
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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.	1519583.cif
136191	2015-05-13	cif/ Adding structures of 1519583 via cif-deposit CGI script.	1519583.cif