Information card for entry 4102553

Structure parameters

• Formula: C92 H137 Cl Mo N10 O2
• Calculated formula: C92 H137 Cl Mo N10 O2
• SMILES: [N]123CCN([Mo]3(Cl)(N(CC1)c1cc(n3c(C(C)C)ccc3C(C)C)cc(n3c(C(C)C)ccc3C(C)C)c1)N(CC2)c1cc(n2c(C(C)C)ccc2C(C)C)cc(n2c(C(C)C)ccc2C(C)C)c1)c1cc(n2c(C(C)C)ccc2C(C)C)cc(n2c(C(C)C)ccc2C(C)C)c1.CCOCC.CCOCC
• 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: 11.3614 ± 0.0003 Å
• b: 14.0989 ± 0.0003 Å
• c: 29.8844 ± 0.0006 Å
• α: 92.823 ± 0.001°
• β: 95.642 ± 0.002°
• γ: 107.824 ± 0.002°
• Cell volume: 4519.2 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No