Information card for entry 4126050

Structure parameters

• Formula: C30 H42 Mo N2 O P2
• Calculated formula: C30 H42 Mo N2 O P2
• SMILES: [MoH]12345([P]6(C(C)(C)C)CN(c7ccccc7)C[P]1(C(C)(C)C)CN(c1ccccc1)C6)([cH]1[cH]4[cH]2[cH]3[cH]51)C#[O]
• Title of publication: Reversible Heterolytic Cleavage of the H-H Bond by Molybdenum Complexes: Controlling the Dynamics of Exchange Between Proton and Hydride.
• Authors of publication: Zhang, Shaoguang; Appel, Aaron M.; Bullock, R. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 21
• Pages of publication: 7376 - 7387
• a: 9.7947 ± 0.0014 Å
• b: 10.5732 ± 0.0016 Å
• c: 14.69 ± 0.002 Å
• α: 96.291 ± 0.006°
• β: 109.186 ± 0.006°
• γ: 96.237 ± 0.007°
• Cell volume: 1411.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0457
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No