Crystallography Open Database

Information card for entry 1519582

1519581 << 1519582 >> 1519583

Preview

Coordinates	1519582.cif
External links	PubChem

Structure parameters

Formula	C38 H38 Cl2 Mn N16 O10
Calculated formula	C38 H38 Cl2 Mn N16 O10
SMILES	[Mn]1234([OH2])([OH2])N=C(N[N]1=C(N)c1[n]2c(ccc1)c1[n]3c(ccc1)C(N)=[N]4NC(=[NH2+])c1nc(ccc1)c1ncccc1)c1nc(c2ncccc2)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	C38H38Cl2MnN16O10
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	1065
a	11.0194 ± 0.0006 Å
b	13.23 ± 0.002 Å
c	16.983 ± 0.004 Å
α	110.038 ± 0.011°
β	93.94 ± 0.01°
γ	109.791 ± 0.012°
Cell volume	2140.3 ± 0.7 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	0.0906
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1519582.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.	1519582.cif
136190	2015-05-13	cif/ Adding structures of 1519582 via cif-deposit CGI script.	1519582.cif