Information card for entry 4078360

Structure parameters

• Formula: C6 H29 B8 Ir P2 S
• Calculated formula: C6 H29 B8 Ir P2 S
• SMILES: [IrH]1234([S]5[BH]63[BH]371[BH]182[BH]293[BH]38([BH]451)[BH]12([BH]679[H]1)[H]3)([P](C)(C)C)[P](C)(C)C
• 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: 9.385 ± 0.007 Å
• b: 9.485 ± 0.007 Å
• c: 12.466 ± 0.009 Å
• α: 69.14 ± 0.05°
• β: 74.5 ± 0.05°
• γ: 63.63 ± 0.03°
• Cell volume: 921.1 ± 1.2 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: 0.0358
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.0727
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No