Information card for entry 4086724

Structure parameters

• Formula: C31.5 H52 Cl Ir N4 O5.5
• Calculated formula: C31.5 H52 Cl Ir N4 O5.5
• Title of publication: Synthesis and Reactivity of Bis(protic N-heterocyclic carbene)iridium(III) Complexes
• Authors of publication: Gomez-Lopez, Jessica L.; Chávez, Daniel; Parra-Hake, Miguel; Royappa, Arun T.; Rheingold, Arnold L.; Grotjahn, Douglas B.; Miranda-Soto, Valentín
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3148
• a: 24.5759 ± 0.0011 Å
• b: 16.1186 ± 0.0008 Å
• c: 19.5992 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7763.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0637
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No