Information card for entry 7033000

Structure parameters

• Common name: (MeClamp)Mo . 3 C6H6
• Chemical name: κ7-[Tris(2-(3,5-di-tert-butyl-2-oxyphenyl)amido-4-methylphenyl)amino]molybdenum(VI) tribenzene solvate
• Formula: C81 H96 Mo N4 O3
• Calculated formula: C81 H96 Mo N4 O3
• SMILES: [Mo]123456N(c7c(O1)c(cc(c7)C(C)(C)C)C(C)(C)C)c1c(ccc(c1)C)[N]2(c1c(N3c2c(O5)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc1)C)c1c(N4c2c(O6)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc1)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Redox activity and π bonding in a tripodal seven-coordinate molybdenum(VI) tris(amidophenolate).
• Authors of publication: Marshall-Roth, Travis; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 677 - 685
• a: 17.2078 ± 0.0005 Å
• b: 17.2078 ± 0.0005 Å
• c: 17.2078 ± 0.0005 Å
• α: 60.523 ± 0.001°
• β: 60.523 ± 0.001°
• γ: 60.523 ± 0.001°
• Cell volume: 3645.55 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No