Information card for entry 4101346

Structure parameters

• Common name: Compound 2A
• Formula: C20 H33 Mo N O
• Calculated formula: C20 H33 Mo N O
• SMILES: [Mo]123456(N=O)([c]7([c]4([c]2([c]3([c]17C)C)C)C)C)[CH]1(CCCC61)=[CH]5C(C)(C)C
• Title of publication: Intramolecular C-H activation reactions of molybdenacyclobutanes.
• Authors of publication: Graham, Peter M; Buschhaus, Miriam S A; Legzdins, Peter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 28
• Pages of publication: 9038 - 9039
• a: 8.3346 ± 0.0008 Å
• b: 8.4671 ± 0.0008 Å
• c: 14.5068 ± 0.0014 Å
• α: 84.83 ± 0.005°
• β: 85.483 ± 0.005°
• γ: 68.227 ± 0.004°
• Cell volume: 945.7 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No