Information card for entry 7052740

Structure parameters

• Formula: C28 H38 Ir P
• Calculated formula: C28 H38 Ir P
• SMILES: [Ir]12345([P@](c6c(cccc6C)C5)(c5c(cccc5C)C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C
• Title of publication: Synthesis and reactivity of half-sandwich (η5-C5Me5)Ir(iii) complexes of a cyclometallated aryl phosphine ligand
• Authors of publication: Campos, Jesús; Álvarez, Eleuterio; Carmona, Ernesto
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2122
• a: 8.459 ± 0.004 Å
• b: 8.524 ± 0.004 Å
• c: 17.285 ± 0.008 Å
• α: 90°
• β: 93.025 ± 0.018°
• γ: 90°
• Cell volume: 1244.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No