Information card for entry 7014953

Structure parameters

• Common name: tris(3,5-dimethylphenyl(tertbutyl)amido)-(cyano)-molybdenum
• Chemical name: tris(3,5-dimethylphenyl(tertbutyl)amido)-(cyano)-molybdenum
• Formula: C37 H54 Mo N4
• Calculated formula: C37 H54 Mo N4
• SMILES: C(#N)[Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
• Title of publication: Nitrogen fixation to cyanide at a molybdenum center
• Authors of publication: Curley, John J.; Cozzolino, Anthony F.; Cummins, Christopher C.
• Journal of publication: Dalton Transactions
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 2429
• a: 30.186 ± 0.002 Å
• b: 10.5923 ± 0.0007 Å
• c: 22.4853 ± 0.0016 Å
• α: 90°
• β: 93.478 ± 0.001°
• γ: 90°
• Cell volume: 7176.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No