Information card for entry 4125979

Structure parameters

• Formula: C35 H47 Mo N4
• Calculated formula: C35 H47 Mo N4
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Mo]23([CH2]=[CH2]2)([n]2c1cccc2C(C)=[N]3c1c(cccc1C(C)C)C(C)C)#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: 8.7438 ± 0.0007 Å
• b: 13.7953 ± 0.0011 Å
• c: 15.4416 ± 0.0013 Å
• α: 106.183 ± 0.002°
• β: 104.153 ± 0.002°
• γ: 104.603 ± 0.002°
• Cell volume: 1628.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No