Information card for entry 4071226

Structure parameters

• Formula: C18 H44 Ir P3
• Calculated formula: C18 H44 Ir P3
• SMILES: [Ir]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([CH]2=[CH]1CCCCCC2)C
• Title of publication: Silapentadienyl−Iridium−Phosphine Chemistry(1)
• Authors of publication: Bleeke, John R.; Thananatthanachon, Todsapon; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2436
• a: 15.2176 ± 0.0006 Å
• b: 9.3278 ± 0.0004 Å
• c: 17.7508 ± 0.0007 Å
• α: 90°
• β: 114.744 ± 0.002°
• γ: 90°
• Cell volume: 2288.33 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.036
• 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