Information card for entry 4078361

Structure parameters

• Formula: C9 H29 B8 Ir O P2
• Calculated formula: C9 H29 B8 Ir O P2
• SMILES: [Ir]123([P](C)(C)C)([P](C)(C)C)([BH]456[BH]789[BH]%10%11%12[BH]%1347[CH]%11([CH]26%13)[BH]24%12[BH]69%10[BH]158[BH]326[H]4)C#[O]
• Title of publication: Metallaborane Heteroatom Incorporation Reactions: Metallacarboranes, Metallathiaboranes, and an Iridaazaborane from Iridanonaborane Precursors
• Authors of publication: Bould, Jonathan; Rath, Nigam P.; Barton, Lawrence
• Journal of publication: Organometallics
• Year of publication: 1996
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4916
• a: 8.769 ± 0.003 Å
• b: 16.666 ± 0.005 Å
• c: 13.511 ± 0.004 Å
• α: 90°
• β: 97.12 ± 0.02°
• γ: 90°
• Cell volume: 1959.3 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0766
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No