Information card for entry 4328146

Structure parameters

• Common name: (tBuClip)Mo(O)(Lut) . CH3CN
• Chemical name: Oxo(3,5-lutidine)(4,4'-Di-tert-butylbiphenyl-2,2'-bis((2-oxy-3,5-di-tert- butylphenyl)amido)molybdenum(VI) acetonitrile solvate
• Formula: C57 H76 Mo N4 O3
• Calculated formula: C57 H76 Mo N4 O3
• SMILES: [Mo]123(=O)(Oc4c(N2c2c(ccc(c2)C(C)(C)C)c2c(N3c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc2)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[n]1cc(cc(c1)C)C.CC#N
• Title of publication: Molybdenum(VI) Complexes of a 2,2'-Biphenyl-bridged Bis(amidophenoxide): Competition between Metal-Ligand and Metal-Amidophenoxide π Bonding
• Authors of publication: Jason A. Kopec; Sukesh Shekar; Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1239 - 1250
• a: 22.5173 ± 0.0007 Å
• b: 12.1833 ± 0.0004 Å
• c: 19.6759 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5397.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No