Crystallography Open Database

Information card for entry 1519736

1519735 << 1519736 >> 1519737

Preview

Coordinates	1519736.cif

Structure parameters

Formula	C44 H36 Cl4 N16 O16 Zn2
Calculated formula	C44 H36 Cl4 N16 O16 Zn2
SMILES	[Zn]12345[n]6ccccc6c6[n]3c(ccc6)C(N)=[N]4[N]3[Zn]467([n]8ccccc8c8[n]4c(ccc8)C(N)=[N]6[N]1=C(N)c1[n]2c(ccc1)c1[n]5cccc1)[n]1c(C=3N)cccc1c1[n]7cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	C44H36Cl4N16O16Zn2
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	990
a	17.648 ± 0.003 Å
b	12.6089 ± 0.0018 Å
c	22.985 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5114.7 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1519736.cif
136955	2015-05-19	cif/ Adding structures of 1519736 via cif-deposit CGI script.	1519736.cif