Information card for entry 7003114

Structure parameters

• Formula: C26 H47 Cl0 Ir O2 P2
• Calculated formula: C26 H45 Ir O2 P2
• SMILES: [Ir]12(C3=C(C[P]1(C(C)(C)C)C(C)(C)C)CC=CC=C3C[P]2(C(C)(C)C)C(C)(C)C)C#[O].O
• Title of publication: Prototropic rearrangements in cycloheptatrienyl PCP pincer iridium complexes
• Authors of publication: Winter, Angelika M.; Eichele, Klaus; Mack, Hans-Georg; Kaska, William C.; Mayer, Hermann A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 4
• Pages of publication: 527 - 532
• a: 15.909 ± 0.007 Å
• b: 11.374 ± 0.004 Å
• c: 16.297 ± 0.014 Å
• α: 90°
• β: 113.66 ± 0.04°
• γ: 90°
• Cell volume: 2701 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No