Information card for entry 4336585

Structure parameters

• Common name: Mo2(3,5-tBu2Cat)6 . 4 C6D6
• Chemical name: Hexakis(3,5-di-tert-butylcatecholato)dimolybdenum(VI) tetrakis(deuterobenzene) solvate
• Formula: C108 H120 D24 Mo2 O12
• Calculated formula: C108 H120 D24 Mo2 O12
• SMILES: [Mo]1234(Oc5c(c(cc(c5)C(C)(C)C)C(C)(C)C)O1)(Oc1c(cc(cc1O2)C(C)(C)C)C(C)(C)C)[O]([Mo]125(Oc6c(c(cc(c6)C(C)(C)C)C(C)(C)C)O1)(Oc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)[O]3c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O5)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4.c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H].c1([2H])c(c(c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c(c([2H])c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
• Title of publication: Tris(3,5-di-tert-butylcatecholato)molybdenum(VI): Lewis Acidity and Nonclassical Oxygen Atom Transfer Reactions
• Authors of publication: Amanda H. Randolph; Nicholas J. Seewald; Karl Rickert; and Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12587 - 12598
• a: 13.9365 ± 0.0012 Å
• b: 14.7478 ± 0.0013 Å
• c: 15.1427 ± 0.0014 Å
• α: 116.061 ± 0.0017°
• β: 91.5854 ± 0.0016°
• γ: 114.678 ± 0.0015°
• Cell volume: 2454.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No