Information card for entry 4081037

Structure parameters

• Formula: C31 H34 B N2 O Rh
• Calculated formula: C31 H34 B N2 O Rh
• SMILES: [Rh]12345([n]6n(ccc6)[B]([OH]1)(c1ccccc1)c1ccccc1)(c1ccccc1)[c]1([c]4([c]3([c]2([c]51C)C)C)C)C
• Title of publication: Boron Functionalization and Unusual B‒C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp)
• Authors of publication: Pettinari, Riccardo; Pettinari, Claudio; Marchetti, Fabio; Monari, Magda; Mosconi, Edoardo; De Angelis, Filippo
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3895
• a: 10.1219 ± 0.0005 Å
• b: 9.4374 ± 0.0005 Å
• c: 14.7051 ± 0.0007 Å
• α: 90°
• β: 101.337 ± 0.001°
• γ: 90°
• Cell volume: 1377.29 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No