Information card for entry 4125976

Structure parameters

• Formula: C39 H59 Mo N5
• Calculated formula: C39 H59 Mo N5
• SMILES: CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Mo]4([CH]5=[CH]4CCCC5)([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([NH3])[NH3]
• Title of publication: Ammonia Activation, H2 Evolution and Nitride Formation from a Molybdenum Complex with a Chemically and Redox Noninnocent Ligand.
• Authors of publication: Margulieux, Grant W.; Bezdek, Máté J; Turner, Zoë R; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6110 - 6113
• a: 16.659 Å
• b: 16.659 Å
• c: 32.217 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7743.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No