Information card for entry 4126047

Structure parameters

• Formula: C36 H38 Mo N2 O P2
• Calculated formula: C36 H38 Mo N2 O P2
• SMILES: [MoH]12345([P]6(c7ccccc7)CN(Cc7ccccc7)C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]3[cH]2[cH]4[cH]51
• 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: 9.1514 ± 0.0003 Å
• b: 10.2736 ± 0.0003 Å
• c: 18.5352 ± 0.0006 Å
• α: 92.4907 ± 0.0018°
• β: 90.7171 ± 0.0016°
• γ: 114.438 ± 0.0014°
• Cell volume: 1584.13 ± 0.09 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: 0.0515
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No