Information card for entry 4115050

Structure parameters

• Formula: C27 H30 Mo N2 O
• Calculated formula: C27 H30 Mo N2 O
• SMILES: [Mo]12345([n]6ccccc6)(N=O)([c]6([c]4([c]3([c]1([c]26C)C)C)C)C)c1c5cccc1.c1ccccc1
• Title of publication: Parallel Modes of C-H Bond Activation Initiated by Cp*Mo(NO)(CH2CMe3)(C6H5) at Ambient Temperatures1
• Authors of publication: Kenji Wada; Craig B. Pamplin; Peter Legzdins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9680 - 9681
• a: 7.8177 ± 0.0004 Å
• b: 14.3141 ± 0.0009 Å
• c: 20.5603 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No