Information card for entry 4347548

Structure parameters

• Formula: C39 H50 F12 Mo N4 O3 P2 Sb2
• Calculated formula: C39 H50 F12 Mo N4 O3 P2 Sb2
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].[Mo]12345([P](C(C)C)(C(C)C)c6c([C]74=[CH]5[CH]2=[C]3(c2c([P]1(C(C)C)C(C)C)cccc2)C(=O)C7=O)cccc6)(C#[O])([N]#CC)[N]#CC.[Sb](F)(F)(F)([F-])(F)F.C(#N)C.C(#N)C
• Title of publication: Modulation of Proton-Coupled Electron Transfer through Molybdenum-Quinonoid Interactions.
• Authors of publication: Henthorn, Justin T.; Agapie, Theodor
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5337 - 5342
• a: 10.0048 ± 0.0005 Å
• b: 27.6677 ± 0.0016 Å
• c: 19.3057 ± 0.0011 Å
• α: 90°
• β: 94.925 ± 0.003°
• γ: 90°
• Cell volume: 5324.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No