Information card for entry 4071415

Structure parameters

• Common name: Compound 5B
• Formula: C23 H39 Mo N O
• Calculated formula: C23 H39 Mo N O
• SMILES: [Mo]12345([c]6([c]2([c]1([c]3([c]46C)C)C)C)C)(N=O)[C@H]1CCCCCC[C@@H]1[C@H]5C(C)(C)C.[Mo]12345([c]6([c]2([c]1([c]3([c]46C)C)C)C)C)(N=O)[C@@H]1CCCCCC[C@H]1[C@@H]5C(C)(C)C
• 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: 19.614 ± 0.002 Å
• b: 17.1143 ± 0.0017 Å
• c: 15.5191 ± 0.0017 Å
• α: 90°
• β: 118.88 ± 0.004°
• γ: 90°
• Cell volume: 4561.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0591
• 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