Information card for entry 7112243

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 ų
• 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 Fobs: No