Information card for entry 7112242

Structure parameters

• Formula: C15 H14 Fe N2
• Calculated formula: C15 H14 Fe N2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81/N=C/c1[nH]ccc1
• 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: 11.5135 ± 0.0004 Å
• b: 9.2502 ± 0.0003 Å
• c: 23.8167 ± 0.0009 Å
• α: 90°
• β: 100.173 ± 0.001°
• γ: 90°
• Cell volume: 2496.65 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No