Information card for entry 4514828

Structure parameters

• Formula: C41 H36 Ir N6
• Calculated formula: C41 H36 Ir N6
• SMILES: [Ir]123([n]4n(ccc4)c4c2cccc4)([n]2n(ccc2)c2c3cccc2)[N](=C(C)C=C(N1c1ccccc1)C)c1ccccc1.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: 14.476 ± 0.002 Å
• b: 14.367 ± 0.002 Å
• c: 34.464 ± 0.006 Å
• α: 90°
• β: 101.797 ± 0.002°
• γ: 90°
• Cell volume: 7016.3 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No