Information card for entry 4071417

Structure parameters

• Formula: C28 H42 Mo N2 O
• Calculated formula: C28 H42 Mo N2 O
• SMILES: [Mo]12345(N=O)([n]6ccccc6)([c]6([c]3([c]5([c]1([c]46C)C)C)C)C)[CH]1C(=C\C(C)(C)C)\CCCCC[CH]2=1
• Title of publication: Reactivity of Cp*Mo(NO)(CHCMe3) with Olefins and Dienes: C−H Activation Reactions of Molybdenacyclobutanes
• Authors of publication: Graham, Peter M.; Buschhaus, Miriam S. A.; Pamplin, Craig B.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2840
• a: 14.8524 ± 0.0019 Å
• b: 9.2086 ± 0.0011 Å
• c: 20.619 ± 0.003 Å
• α: 90°
• β: 110.106 ± 0.007°
• γ: 90°
• Cell volume: 2648.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No