Crystallography Open Database

Information card for entry 1519749

1519748 << 1519749 >> 1519750

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Coordinates	1519749.cif
External links	PubChem

Structure parameters

Formula	C86 H78 Cl10 Mn5 N46 O40
Calculated formula	C86 H78 Cl10 Mn5 N46 O40
SMILES	[Mn]12345[n]6ccccc6c6[n]1c(ccc6)C(N)=[N]2[N]1[Mn]2678[N]([N]9[Mn]%10%11%12%13[n]%14c(C=9N)cccc%14C(=[N]%10[N]9[Mn]%10%14%15%16[N]([N]%12=C(N)c%12[n]%13c(C(=[N]%11[N]7=C(N)c7[n]6c(C(=[N]2[N]3=C(N)c2[n]5c(c3[n]4cccc3)ccc2)N)ccc7)N)ccc%12)=C(N)c2[n]%15c(ccc2)C(N)=[N]%16[N]2[Mn]345([N]([N]%14=C(N)c6[n]%10c(C=9N)ccc6)=C(N)c6[n]3c(ccc6)c3[n]4cccc3)[n]3c(C=2N)cccc3c2[n]5cccc2)N)=C(N)c2[n]8c(C=1N)ccc2.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-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	C86H78Mn5N46, 10(ClO4)
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2005
Pages of publication	1069
a	27.706 ± 0.005 Å
b	12.9009 ± 0.0015 Å
c	41.68 ± 0.004 Å
α	90°
β	99.305 ± 0.013°
γ	90°
Cell volume	14702 ± 4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2093
Residual factor for significantly intense reflections	0.135
Weighted residual factors for significantly intense reflections	0.3572
Weighted residual factors for all reflections included in the refinement	0.3912
Goodness-of-fit parameter for all reflections included in the refinement	1.204
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519749.cif
176428	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.	1519749.cif
136971	2015-05-19	cif/ Adding structures of 1519749 via cif-deposit CGI script.	1519749.cif