Information card for entry 4113806

Structure parameters

• Common name: Cp*Mo(NO)(CH2CMe3)(h2-CH2C6H3-3,5-Me2) (3)
• Chemical name: Molybdenum, [(3,5-dimethylphenyl)methyl](2,2-dimethylpropyl)nitrosyl [(5-.eta.)pentamethylcyclopentadienyl]
• Formula: C24 H37 Mo N O
• Calculated formula: C24 H37 Mo N O
• SMILES: [Mo]12345(N=O)([c]6([c]3([c]4([c]1(C)[c]56C)C)C)C)([C]1(=CC(=CC(=C1)C)C)C2)CC(C)(C)C
• Title of publication: Intermolecular Activation of Hydrocarbon C-H Bonds under Ambient Conditions by 16-Electron Neopentylidene and Benzyne Complexes of Molybdenum
• Authors of publication: Kenji Wada; Craig B. Pamplin; Peter Legzdins; Brian O. Patrick; Irina Tsyba; Robert Bau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7035 - 7048
• a: 13.19 ± 0.0011 Å
• b: 11.8175 ± 0.0007 Å
• c: 15.1108 ± 0.0013 Å
• α: 90°
• β: 101.828 ± 0.004°
• γ: 90°
• Cell volume: 2305.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No