Information card for entry 4303935

Structure parameters

• Formula: C64 H52 B Mo2 N12
• Calculated formula: C64 H52 B Mo2 N12
• SMILES: [Mo]1234[Mo]5(N(c6[n]1cccc6)c1[n]5cccc1)([n]1ccccc1N2c1ncccc1)(N(c1ncccc1)c1[n]3cccc1)[n]1ccccc1N4c1ncccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.9852 ± 0.0006 Å
• b: 27.6529 ± 0.0019 Å
• c: 10.6952 ± 0.0008 Å
• α: 90°
• β: 90.401 ± 0.001°
• γ: 90°
• Cell volume: 2657.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No