Information card for entry 4070326

Structure parameters

• Formula: C34 H41 Cl4 Ir O P2
• Calculated formula: C34 H41 Cl4 Ir O P2
• SMILES: C123c4c5cccc4C(c4c1cccc4)c1c3c(ccc1)[P]([IrH]2([P]5(C(C)C)C(C)C)(C#[O])Cl)(C(C)C)C(C)C.C(Cl)(Cl)Cl
• Title of publication: New Shapes of PC(sp3)P Pincer Complexes
• Authors of publication: Azerraf, Clarite; Gelman, Dmitri
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6578
• a: 19.2541 ± 0.0018 Å
• b: 15.9466 ± 0.0015 Å
• c: 11.294 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3467.7 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No