Information card for entry 4081039

Structure parameters

• Formula: C28 H33 B Cl Ir N4 O
• Calculated formula: C28 H33 B Cl Ir N4 O
• SMILES: [Ir]12345([n]6n([B](c7ccccc7)(c7ccccc7)[OH]5)ccc6)([c]5([c]2([c]3([c]4([c]15C)C)C)C)C)[n]1[nH]ccc1.[Cl-]
• 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: 8.6171 ± 0.0005 Å
• b: 27.2311 ± 0.0016 Å
• c: 12.2372 ± 0.0007 Å
• α: 90°
• β: 98.201 ± 0.001°
• γ: 90°
• Cell volume: 2842.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No