Information card for entry 4089466

Structure parameters

• Formula: C41 H62 Cl2 Ir5 O3
• Calculated formula: C41 H62 Cl2 Ir5 O3
• SMILES: [Ir]123456([Ir]789%10%11([Ir]%12%13%14([O]27)([O]38[Ir]237(O[Ir]8%15%161[CH]1CC[CH]8=[CH]%15CC[CH]%16=1)[CH]1CC[CH]2=[CH]3CC[CH]7=1)[CH]1CC[CH]%12=[CH]%13CC[CH]%14=1)[CH]1CC[CH]9=[CH]%10CC[CH]%11=1)[CH]1CC[CH]4=[CH]5CC[CH]6=1.C(Cl)Cl
• Title of publication: Kinetics and Mechanism of Indene C‒H Bond Activation by [(COD)Ir(μ2-OH)]2
• Authors of publication: Ahmed, Tonia S.; Tonks, Ian A.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3322
• a: 10.3282 ± 0.0004 Å
• b: 22.4057 ± 0.0009 Å
• c: 17.2239 ± 0.0007 Å
• α: 90°
• β: 92.28 ± 0.002°
• γ: 90°
• Cell volume: 3982.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0341
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No