Crystallography Open Database

Information card for entry 1519610

1519609 << 1519610 >> 1519611

Preview

Coordinates	1519610.cif

Structure parameters

Formula	C49 H52 Cl2 Mn N24 O11
Calculated formula	C49 H52 Cl2 Mn N24 O11
SMILES	[Mn]1234([N](=C(c5cccc(c6cccc(C(N)=NN=C(N)c7ccccn7)[n]26)[n]15)N)N=C(N)c1ccccn1)[N](=C(c1cccc(c2cccc(C(N)=NN=C(N)c5ccccn5)[n]42)[n]31)N)N=C(N)c1ccccn1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.CO
Title of publication	C49H52Cl2MnN24O11
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	994
a	11.9934 ± 0.0019 Å
b	13.9655 ± 0.0013 Å
c	17.1114 ± 0.0008 Å
α	93.943 ± 0.007°
β	105.572 ± 0.009°
γ	90.99 ± 0.012°
Cell volume	2752.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1519610.cif
136218	2015-05-13	cif/ Adding structures of 1519610 via cif-deposit CGI script.	1519610.cif