Information card for entry 4083173

Structure parameters

• Formula: C29 H31 Ir O2
• Calculated formula: C29 H31 Ir O2
• SMILES: [Ir]1234(OC(=CC(=[O]1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Synthesis and Characterization of [Ir(AcacBiMs)(COD)] and [cis-Ir(AcacBiMs)2(COE-OH)]
• Authors of publication: Serrano, Oracio; Nicasio-Collazo, Juan; Morales, Guadalupe; Alvarado-Monzón, J. Carlos; Torres-Huerta, Aarón; Höpfl, Herbert; López, Jorge A.; Esqueda, Ana C.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2561
• a: 27.14 ± 0.003 Å
• b: 10.6001 ± 0.0011 Å
• c: 17.9998 ± 0.0019 Å
• α: 90°
• β: 102.993 ± 0.002°
• γ: 90°
• Cell volume: 5045.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No