Information card for entry 4075697

Structure parameters

• Formula: C44 H38 Cl Ir N4 P2
• Calculated formula: C44 H38 Cl Ir N4 P2
• SMILES: [IrH]12(Cl)([P](c3n(ccn3)C2c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2[n]1ccn2Cc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of Phosphine Ligands with Iridium Complexes Leading to C(sp3)−H Bond Activation
• Authors of publication: Tejel, Cristina; Ciriano, Miguel A.; Jiménez, Sonia; Oro, Luis A.; Graiff, Claudia; Tiripicchio, Antonio
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1105
• a: 10.284 ± 0.004 Å
• b: 23.343 ± 0.005 Å
• c: 16.066 ± 0.003 Å
• α: 90°
• β: 97.56 ± 0.03°
• γ: 90°
• Cell volume: 3823.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1371
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No