Crystallography Open Database

Information card for entry 1519737

1519736 << 1519737 >> 1519738

Preview

Coordinates	1519737.cif

Structure parameters

Formula	C44 H36 Cl4 Mn2 N16 O16
Calculated formula	C44 H36 Cl4 Mn2 N16 O16
SMILES	[Mn]12345[n]6ccccc6c6[n]3c(ccc6)C(N)=[N]4[N]3[Mn]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	C44H36Cl4Mn2N16O16
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	991
a	17.335 ± 0.003 Å
b	12.828 ± 0.002 Å
c	23.107 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5138.4 ± 1.5 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	0.0745
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1519737.cif
136956	2015-05-19	cif/ Adding structures of 1519737 via cif-deposit CGI script.	1519737.cif