Information card for entry 4314849

Structure parameters

• Formula: C24 H47 Ir P2
• Calculated formula: C24 H47 Ir P2
• SMILES: CC([P]1([IrH4]2c3c(cccc3C[P]2(C(C)(C)C)C(C)(C)C)C1)C(C)(C)C)(C)C
• Title of publication: Dihydrogen/Dihydride or Tetrahydride? An Experimental and Computational Investigation of Pincer Iridium Polyhydrides
• Authors of publication: Travis J. Hebden; Karen I. Goldberg; D. Michael Heinekey; Xiawei Zhang; Thomas J. Emge; Alan S. Goldman; Karsten Krogh-Jespersen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1733 - 1742
• a: 11.558 ± 0.0006 Å
• b: 11.558 ± 0.0006 Å
• c: 9.5846 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.38 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 77
• Hermann-Mauguin space group symbol: P 42
• Hall space group symbol: P 4c
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No