Information card for entry 4516212

Structure parameters

• Common name: MoTp(NO)(DMAP)(η2-Cyclohexene)
• Formula: C22 H30 B Mo N9 O
• Calculated formula: C22 H30 B Mo N9 O
• SMILES: [Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)([n]1ccc(N(C)C)cc1)[CH]1=[CH]3CCCC1
• Title of publication: Electron-Transfer Chain Catalysis of η2-Arene, η2-Alkene, and η2-Ketone Exchange on Molybdenum
• Authors of publication: Dakermanji, Steven J.; Smith, Jacob A.; Westendorff, Karl S.; Pert, Emmit K.; Chung, Andrew D.; Myers, Jeffery T.; Welch, Kevin D.; Dickie, Diane A.; Harman, W. Dean
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11274
• a: 10.6622 ± 0.0003 Å
• b: 18.8079 ± 0.0005 Å
• c: 12.1539 ± 0.0004 Å
• α: 90°
• β: 94.352 ± 0.001°
• γ: 90°
• Cell volume: 2430.24 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No