Information card for entry 4341126

Structure parameters

• Common name: (DOPO)2Mo
• Chemical name: Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)molybdenum(VI)
• Formula: C56 H76 Mo N2 O6
• Calculated formula: C56 H76 Mo N2 O6
• SMILES: [Mo]1234(N5c6c(O1)c(cc(c6Oc1c5c(O2)c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N1c2c(O4)c(cc(c2Oc2c1c(O3)c(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Metal and Ligand Effects on Bonding in Group 6 Complexes of Redox-Active Amidodiphenoxides
• Authors of publication: Ranis, Leila G.; Werellapatha, Kalpani; Pietrini, Nicholas J.; Bunker, Bruce A.; Brown, Seth N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2014
• Pages of publication: 140923084651005
• a: 20.518 ± 0.002 Å
• b: 19.86 ± 0.002 Å
• c: 12.9284 ± 0.0014 Å
• α: 90°
• β: 90.849 ± 0.002°
• γ: 90°
• Cell volume: 5267.6 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No