Information card for entry 7055238

Structure parameters

• Formula: C44 H88 Br Mo6 N3 O18
• Calculated formula: C44 H88 Br Mo6 N3 O18
• SMILES: [Mo]1234([O]5678[Mo]9%10%11(O[Mo]%125(=O)(O[Mo]6(=O)(O3)(O9)O[Mo]7(O2)(O%10)(=O)O[Mo]8(=O)(O1)(O%12)O%11)O4)=Nc1c(cc(Br)cc1C(C)C)C(C)C)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: New sterically encumbered arylimido hexamolybdates for organic oxidation reactions
• Authors of publication: Jangir, Ritambhara; Antony, Rajendran; Murugavel, Ramaswamy
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1004
• a: 11.838 ± 0.0004 Å
• b: 12.3065 ± 0.0004 Å
• c: 20.7813 ± 0.0008 Å
• α: 99.315 ± 0.003°
• β: 99.81 ± 0.003°
• γ: 95.905 ± 0.003°
• Cell volume: 2917.29 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No