Information card for entry 7104777

Structure parameters

• Common name: (dtbpe)Ir(BPin)3
• Formula: C36 H76 B3 Ir O6 P2
• Calculated formula: C36 H76 B3 Ir O6 P2
• SMILES: B1([Ir]2(B3OC(C(C)(C)O3)(C)C)(B3OC(C(C)(C)O3)(C)C)[P](C(C)(C)C)(C(C)(C)C)CC[P]2(C(C)(C)C)C(C)(C)C)OC(C(C)(C)O1)(C)C
• Title of publication: Getting the sterics just right: a five-coordinate iridium trisboryl complex that reacts with C-H bonds at room temperature.
• Authors of publication: Chotana, Ghayoor A; Vanchura, 2nd, Britt A; Tse, Man Kin; Staples, Richard J; Maleczka, Jr, Robert E; Smith, 3rd, Milton R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 38
• Pages of publication: 5731 - 5733
• a: 11.651 ± 0.004 Å
• b: 12.035 ± 0.004 Å
• c: 17.151 ± 0.004 Å
• α: 73.82 ± 0.03°
• β: 76.42 ± 0.03°
• γ: 69.37 ± 0.02°
• Cell volume: 2136.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1477
• 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