Information card for entry 4102557

Structure parameters

• Formula: C134.5 H167 B F24 Mo N12
• Calculated formula: C134.5 H167 B F24 Mo N12
• Title of publication: Synthesis of [(DPPNCH2CH2)3N]3- Molybdenum Complexes (DPP = 3,5-(2,5-Diisopropylpyrrolyl)2C6H3) and Studies Relevant to Catalytic Reduction of Dinitrogen
• Authors of publication: Michael R. Reithofer; Richard R. Schrock; Peter Müller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8349 - 8358
• a: 14.5735 ± 0.0003 Å
• b: 30.3139 ± 0.0006 Å
• c: 31.0683 ± 0.0006 Å
• α: 90°
• β: 102.451 ± 0.001°
• γ: 90°
• Cell volume: 13402.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No