Information card for entry 7052737

Structure parameters

• Formula: C27 H35 Cl Ir P
• Calculated formula: C27 H35 Cl Ir P
• SMILES: [Ir]12345(Cl)([P@](c6c(cccc6C)C5)(c5c(cccc5C)C)C)[c]5([c]4([c]3([c]2([c]15C)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: 8.2431 ± 0.0007 Å
• b: 8.5307 ± 0.0007 Å
• c: 17.2481 ± 0.0014 Å
• α: 90°
• β: 91.802 ± 0.002°
• γ: 90°
• Cell volume: 1212.28 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No