Crystallography Open Database

Information card for entry 1519585

1519584 << 1519585 >> 1519586

Preview

Coordinates	1519585.cif

Structure parameters

Formula	C81 H97 Cl8 Mn4 N45 O53
Calculated formula	C81 H95 Cl8 Mn4 N45 O53
SMILES	[Mn]12345[n]6ccccc6c6[n]1c(ccc6)C(N)=[N]2[N]1[Mn]2678[n]9c(C=1N)cccc9C(N)=[N]2[N]1[Mn]29%10%11[n]%12c(C=1N)cccc%12C(N)=[N]2[N]1[Mn]2%12%13([n]%14c(C=1N)cccc%14c1[n]2cccc1)[N]([N]%11=C(N)c1[n]%10c(C(=[N]9[N]8=C(N)c2[n]7c(C(=[N]6[N]5=C(N)c5[n]4c(c4[n]3cccc4)ccc5)N)ccc2)N)ccc1)=C(N)c1[n]%12c(ccc1)c1[n]%13cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O.O.O
Title of publication	C81H97Cl8Mn4N45O53
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	1068
a	25.134 ± 0.006 Å
b	25.332 ± 0.009 Å
c	20.455 ± 0.009 Å
α	90°
β	111.54 ± 0.014°
γ	90°
Cell volume	12114 ± 8 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	0.1052
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519585.cif
136193	2015-05-13	cif/ Adding structures of 1519585 via cif-deposit CGI script.	1519585.cif