Information card for entry 4300033

Structure parameters

• Chemical name: (mu)-nitrido tris-thioadamantyl tris-(N-tert-butyl anilido) dimolybdenum(IV, V)
• Formula: C60 H87 Mo2 N4 S3
• Calculated formula: C60 H87 Mo2 N4 S3
• SMILES: [N](=[Mo](SC12CC3CC(C2)CC(C1)C3)(SC12CC3CC(C2)CC(C1)C3)SC12CC3CC(C2)CC(C1)C3)=[Mo](N(c1ccccc1)C(C)(C)C)(N(c1ccccc1)C(C)(C)C)N(c1ccccc1)C(C)(C)C
• Title of publication: In Pursuit of the Molybdenum(III) Tris(thiolate) Fragment: Unusual Structure of a Dimolybdenum μ-Nitrido Complex
• Authors of publication: Theodor Agapie; Aaron L. Odom; Christopher C. Cummins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 174 - 179
• a: 15.677 ± 0.003 Å
• b: 15.677 ± 0.003 Å
• c: 16.021 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3409.9 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.211
• Weighted residual factors for significantly intense reflections: 0.1823
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No