Information card for entry 4341590

Structure parameters

• Formula: C42 H58 Mo N4 O2
• Calculated formula: C42 H58 Mo N4 O2
• SMILES: [Mo]12(=O)(=O)(n3c(C(C)C)c(C(C)C)cc3C=[N]1c1ccc(cc1)C(C)(C)C)n1c(C(C)C)c(C(C)C)cc1C=[N]2c1ccc(cc1)C(C)(C)C
• Title of publication: Molybdenum Complex with Bulky Chelates as a Functional Model for Molybdenum Oxidases.
• Authors of publication: Leppin, Jana; Förster, Christoph; Heinze, Katja
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141113093953007
• a: 18.9095 ± 0.001 Å
• b: 11.1731 ± 0.0005 Å
• c: 21.0776 ± 0.001 Å
• α: 90°
• β: 114.391 ± 0.001°
• γ: 90°
• Cell volume: 4055.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No