Information card for entry 4078359

Structure parameters

• Formula: C6 H27 B8 Ir P2 S
• Calculated formula: C6 H27 B8 Ir P2 S
• SMILES: [IrH]1234([P](C)(C)C)([P](C)(C)C)[S]56[BH]781[BH]195[BH]526[BH]263[BH]347[BH]481[BH]952[BH]634
• 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: 9.046 ± 0.003 Å
• b: 9.184 ± 0.003 Å
• c: 12.508 ± 0.008 Å
• α: 70.66 ± 0.04°
• β: 74.9 ± 0.04°
• γ: 65.62 ± 0.02°
• Cell volume: 883.8 ± 0.7 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: 0.0635
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.1312
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No