Crystallography Open Database

Information card for entry 4330527

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Structure parameters

Formula	C38 H44 Cl2 Fe Mn N5 O15
Calculated formula	C38 H44 Cl2 Fe Mn N5 O15
Title of publication	Biologically Relevant Heterodinuclear Iron-Manganese Complexes
Authors of publication	Michaël Carboni; Martin Clémancey; Florian Molton; Jacques Pécaut; Colette Lebrun; Lionel Dubois; Geneviève Blondin; J.-M. Latour
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10447 - 10460
a	21.2114 ± 0.001 Å
b	10.9132 ± 0.0011 Å
c	20.5111 ± 0.001 Å
α	90°
β	116.631 ± 0.006°
γ	90°
Cell volume	4244.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0692
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330527.cif
179408	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05.	4330527.cif
79798	2013-04-05	cif/ Adding structures of 4330527 via cif-deposit CGI script.	4330527.cif