Information card for entry 4084514

Structure parameters

• Formula: C35 H42 Cl7 Ir O P2
• Calculated formula: C35 H42 Cl7 Ir O P2
• SMILES: C123c4ccccc4C4c5cccc([P](C(C)C)(C(C)C)[IrH]2(C#[O])(Cl)[P](c2cccc4c32)(C(C)C)C(C)C)c15.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Conformational Flexibility of Dibenzobarrelene-Based PC(sp3)P Pincer Iridium Hydride Complexes: The Role of Hemilabile Functional Groups and External Coordinating Solvents
• Authors of publication: Silantyev, Gleb A.; Filippov, Oleg A.; Musa, Sanaa; Gelman, Dmitri; Belkova, Natalia V.; Weisz, Klaus; Epstein, Lina M.; Shubina, Elena S.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 5964
• a: 22.9924 ± 0.0014 Å
• b: 14.3047 ± 0.0009 Å
• c: 11.9202 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3920.5 ± 0.4 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: 0.0325
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No