Information card for entry 7052738

Structure parameters

• Formula: C28 H35 Ir N P S
• Calculated formula: C28 H35 Ir N P S
• SMILES: [Ir]12345(SC#N)([P](c6c(cccc6C)C5)(c5c(cccc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 18.1597 ± 0.0009 Å
• b: 8.2917 ± 0.0004 Å
• c: 16.8404 ± 0.0007 Å
• α: 90°
• β: 95.143 ± 0.001°
• γ: 90°
• Cell volume: 2525.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No