Information card for entry 4328147

Structure parameters

• Common name: (tBuClip)Mo(OiPr)2 . 2 CH3CN
• Chemical name: (4,4'-Di-tert-butylbiphenyl-2,2'-bis((2-oxy- 3,5-di-tert-butylphenyl)amido)-diisopropoxymolybdenum(VI) bisacetonitrile solvate
• Formula: C58 H84 Mo N4 O4
• Calculated formula: C58 H84 Mo N4 O4
• SMILES: [Mo]123(Oc4c(N3c3cc(ccc3c3c(N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C.C(#N)C.C(#N)C
• 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: 13.8491 ± 0.0017 Å
• b: 14.7791 ± 0.0018 Å
• c: 14.9039 ± 0.0018 Å
• α: 72.332 ± 0.003°
• β: 78.155 ± 0.003°
• γ: 88.443 ± 0.003°
• Cell volume: 2842.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No