Information card for entry 4313021

Structure parameters

• Formula: C126 H183 Br Mg Mo N6 O3
• Calculated formula: C126 H183 Br Mg Mo N6 O3
• SMILES: [Mo]123([N](CCN1c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(C(C)C)cc(cc1C(C)C)C(C)C)(CCN2c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)CCN3c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[N]#[N][Mg](Br)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and Reactions of Molybdenum Triamidoamine Complexes Containing Hexaisopropylterphenyl Substituents
• Authors of publication: Dmitry V. Yandulov; Richard R. Schrock; Arnold L. Rheingold; Christopher Ceccarelli; William M. Davis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 796 - 813
• a: 29.131 ± 0.007 Å
• b: 17.124 ± 0.004 Å
• c: 30.065 ± 0.008 Å
• α: 90°
• β: 108.92 ± 0.005°
• γ: 90°
• Cell volume: 14187 ± 6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.2022
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.2785
• Weighted residual factors for all reflections included in the refinement: 0.3279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No