Information card for entry 7031177

Structure parameters

• Formula: C45 H45 Cl2 Ir O4 P2
• Calculated formula: C45 H45 Cl2 Ir O4 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)(Cc1ccc(cc1)C)C#[O].O.O.O
• Title of publication: Iridium-assisted C?C bond cleavage of 1-alkyne by water: preparation of new alkyl derivatives
• Authors of publication: Albertin, Gabriele; Antoniutti, Stefano; Bacchi, Alessia; Pelizzi, Giancarlo; Piasente, Francesca
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2881
• a: 17.814 ± 0.003 Å
• b: 25.489 ± 0.005 Å
• c: 10.209 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4635.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 a b
• Hall space group symbol: P -2b 2a
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No