Information card for entry 4347549

Structure parameters

• Formula: C37 H44 F6 Mo N2 O9 P2 S2
• Calculated formula: C37 H44 F6 Mo N2 O9 P2 S2
• SMILES: [Mo]12345([P](c6c([C]75=[CH]2[CH]3=[C]4(c2ccccc2[P]1(C(C)C)C(C)C)C(=O)C7=O)cccc6)(C(C)C)C(C)C)([N]#CC)([N]#CC)C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 11.3464 ± 0.0004 Å
• b: 21.2519 ± 0.0008 Å
• c: 17.4117 ± 0.0007 Å
• α: 90°
• β: 94.171 ± 0.001°
• γ: 90°
• Cell volume: 4187.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.0495
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No