Information card for entry 4125978

Structure parameters

• Formula: C39 H49 Mo N3
• Calculated formula: C39 H49 Mo N3
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Mo]234567([cH]8[cH]6[cH]5[cH]4[cH]3[cH]28)[n]2c1cccc2C(C)=[N]7c1c(cccc1C(C)C)C(C)C
• 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: 21.7387 ± 0.0011 Å
• b: 16.3039 ± 0.0008 Å
• c: 9.2844 ± 0.0005 Å
• α: 90°
• β: 95.558 ± 0.002°
• γ: 90°
• Cell volume: 3275.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No