Crystallography Open Database

Information card for entry 7112243

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

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

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