Information card for entry 4070597

Structure parameters

• Formula: C29 H46 B N6 O2 Rh
• Calculated formula: C29 H46 B N6 O2 Rh
• SMILES: [Rh]12(C#[O])(C#[O])[n]3n([BH](n4[n]1c(C)c(c4C)C(C)(C)C)n1[n]2c(C)c(c1C)C(C)(C)C)c(c(c3C)C(C)(C)C)C
• Title of publication: Probing the Mechanism of Carbon−Hydrogen Bond Activation by Photochemically Generated Hydridotris(pyrazolyl)borato Carbonyl Rhodium Complexes: New Experimental and Theoretical Investigations
• Authors of publication: Blake, Alexander J.; George, Michael W.; Hall, Michael B.; McMaster, Jonathan; Portius, Peter; Sun, Xue Z.; Towrie, Michael; Webster, Charles Edwin; Wilson, Claire; Zarić, Snežana D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 189
• a: 10.5252 ± 0.0008 Å
• b: 18.4639 ± 0.0014 Å
• c: 15.847 ± 0.0012 Å
• α: 90°
• β: 92.326 ± 0.002°
• γ: 90°
• Cell volume: 3077.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No