Information card for entry 4125975

Structure parameters

• Formula: C33 H48 Mo N5
• Calculated formula: C33 H48 Mo N5
• SMILES: CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Mo](N1c1c(cccc1C(C)C)C(C)C)([n]23)(N)N
• 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: 8.5881 ± 0.0011 Å
• b: 23.514 ± 0.003 Å
• c: 16.0485 ± 0.0019 Å
• α: 90°
• β: 104.483 ± 0.005°
• γ: 90°
• Cell volume: 3137.9 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No