Information card for entry 4514829

Structure parameters

• Formula: C39 H45 Ir N4
• Calculated formula: C39 H45 Ir N4
• SMILES: [Ir]123([n]4ccccc4c4c2cccc4)([n]2ccccc2c2c3cccc2)[N](=C(C)C=C(N1C1CCCCC1)C)C1CCCCC1
• 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: 11.3918 ± 0.001 Å
• b: 14.4386 ± 0.0012 Å
• c: 20.4434 ± 0.0018 Å
• α: 90°
• β: 99.64 ± 0.001°
• γ: 90°
• Cell volume: 3315.1 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No