Information card for entry 7116708

Structure parameters

• Common name: [Ir(Cl)(cod)(BAC)]
• Chemical name: Chloro-(1,5-cyclooctadiene)-[bis(diisopropylamino)cyclopropenylidene] iridium
• Formula: C23 H40 Cl Ir N2
• Calculated formula: C23 H40 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4C(=C4N(C(C)C)C(C)C)N(C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: A simple access to transition metal cyclopropenylidene complexes
• Authors of publication: Yannick D. Bidal; Mathieu Lesieur; Mohand Melaimi; David B. Cordes; Alexandra M. Z. Slawin; Guy Bertrand; Catherine S. J. Cazin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4778
• a: 11.8497 ± 0.001 Å
• b: 12.2144 ± 0.0009 Å
• c: 16.718 ± 0.0014 Å
• α: 90°
• β: 91.591 ± 0.002°
• γ: 90°
• Cell volume: 2418.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0156
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No