Crystallography Open Database

Information card for entry 7112243

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Structure parameters

Formula	C31.75 H28 Fe2 Mo N4 O2
Calculated formula	C31.75 H28 Fe2 Mo N4 O2
Title of publication	Intramolecular electron transfer between molybdenum and iron mimicking bacterial sulphite dehydrogenase
Authors of publication	Kristina Huttinger; Christoph Forster; Katja Heinze
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4285
a	10.5484 ± 0.0003 Å
b	15.341 ± 0.0004 Å
c	34.5525 ± 0.001 Å
α	90°
β	96.912 ± 0.002°
γ	90°
Cell volume	5550.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0556
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112243.cif
180236	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112243.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112243.cif
108924	2014-04-04	cif/ Adding structures of 7112242, 7112243 via cif-deposit CGI script.	7112243.cif