Information card for entry 4303934

Structure parameters

• Formula: C64 H52 B Mo2 N12
• Calculated formula: C64 H52 B Mo2 N12
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[n]12ccccc1N(c1ncccc1)[Mo]134[n]5ccccc5N([Mo]21(N(c1ncccc1)c1cccc[n]41)[n]1ccccc1N3c1ncccc1)c1ncccc1
• Title of publication: Oxidation Chemistry of Axially Protected Mo2 and W2 Quadruply Bonded Compounds
• Authors of publication: Michael Nippe; Eric Victor; John F. Berry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11889 - 11895
• a: 20.596 ± 0.002 Å
• b: 18.554 ± 0.002 Å
• c: 16.2879 ± 0.0017 Å
• α: 90°
• β: 122.106 ± 0.001°
• γ: 90°
• Cell volume: 5272.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No