Information card for entry 4102555

Structure parameters

• Formula: C93 H126 Mo N11
• Calculated formula: C93 H126 Mo N11
• 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: 30.239 ± 0.004 Å
• b: 23.407 ± 0.003 Å
• c: 27.664 ± 0.003 Å
• α: 90°
• β: 116.633 ± 0.002°
• γ: 90°
• Cell volume: 17503 ± 4 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: 0.103
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No