Information card for entry 4334871

Structure parameters

• Formula: C62 H64 B Mo P2
• Calculated formula: C62 H64 B Mo P2
• SMILES: [Mo]1234567([CH2]=[C]1([C]2(=[CH2]3)C)C)([CH2]=[C]4([C]5(=[CH2]6)C)C)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Molybdenum 17- and 18-Electron Bis- and Tris(Butadiene) Complexes: Electronic Structures, Spectroscopic Properties, and Oxidative Ligand Substitution Reactions
• Authors of publication: Gerald C. Stephan; Christian Näther; Gerhard Peters; Felix Tuczek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5931 - 5942
• a: 11.8561 ± 0.0009 Å
• b: 13.7579 ± 0.001 Å
• c: 16.2812 ± 0.0014 Å
• α: 89.96 ± 0.009°
• β: 85.088 ± 0.01°
• γ: 71.289 ± 0.008°
• Cell volume: 2505.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No