Information card for entry 4071413

Structure parameters

• Formula: C20 H33 Mo N O
• Calculated formula: C20 H33 Mo N O
• SMILES: [MoH]123456(N=O)([CH]7=[C]6(C3C(C)(C)C)CCC7)[c]3([c]2([c]1([c]5([c]43C)C)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: 13.1444 ± 0.0004 Å
• b: 9.1621 ± 0.0003 Å
• c: 16.758 ± 0.0005 Å
• α: 90°
• β: 106.02 ± 0.002°
• γ: 90°
• Cell volume: 1939.8 ± 0.11 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: 0.0315
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No