Information card for entry 4514830

Structure parameters

• Formula: C49 H55 Ir N6
• Calculated formula: C49 H55 Ir N6
• SMILES: [Ir]123([n]4ccccc4c4c2cc(cc4)C(C)(C)C)([n]2ccccc2c2c3cc(cc2)C(C)(C)C)N(C(=CC(=[N]1c1ccccc1)N(C)C)N(C)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: 17.6455 ± 0.0016 Å
• b: 12.6291 ± 0.0011 Å
• c: 20.6034 ± 0.0018 Å
• α: 90°
• β: 111.016 ± 0.002°
• γ: 90°
• Cell volume: 4286 ± 0.7 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: 0.0274
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No