Crystallography Open Database

Information card for entry 1519547

1519546 << 1519547 >> 1519548

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Coordinates	1519547.cif

Structure parameters

Formula	C78 H72 Cl4 Mn4 N16 O28
Calculated formula	C78 H72 Cl4 Mn4 N16 O28
SMILES	[Mn]12345[O]6[Mn]789([OH]c%10c(C=[N]8N=C6c6[n]4c(c4[n]3cccc4)ccc6)cccc%10)[O]3[Mn]468([O]%10[Mn]%11%12%13([OH]c%14c(C=[N]%11N=C%10c%10[n]6c(c6[n]4cccc6)ccc%10)cccc%14)[O]1C(=N[N]5=Cc1ccccc1[OH]2)c1[n]%13c(c2[n]%12cccc2)ccc1)[OH]c1c(C=[N]8N=C3c2[n]9c(c3[n]7cccc3)ccc2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.OCCC.O.OCCC
Title of publication	C78H72Cl4Mn4N16O28
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	982
a	28.966 ± 0.0004 Å
b	11.0725 ± 0.0002 Å
c	26.3419 ± 0.0005 Å
α	90°
β	103.633 ± 0.001°
γ	90°
Cell volume	8210.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1519547.cif
136145	2015-05-13	cif/ Adding structures of 1519547 via cif-deposit CGI script.	1519547.cif