Information card for entry 4514827

Structure parameters

• Formula: C43 H42 Ir N6
• Calculated formula: C43 H42 Ir N6
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(C)C=C(N1c1ccc(N(C)C)cc1)C)c1ccc(N(C)C)cc1
• Title of publication: Synthesis and Characterization of Strong Cyclometalated Iridium Photoreductants for Application in Photocatalytic Aryl Bromide Hydrodebromination
• Authors of publication: Shon, Jong-Hwa; Sittel, Steven; Teets, Thomas S.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8646
• a: 10.1805 ± 0.0007 Å
• b: 13.1835 ± 0.0009 Å
• c: 14.4356 ± 0.001 Å
• α: 85.2561 ± 0.001°
• β: 69.5849 ± 0.0009°
• γ: 77.2239 ± 0.0009°
• Cell volume: 1770.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No