Information card for entry 7124729

Structure parameters

• Formula: C35 H36 Br Cl4 Ir N2
• Calculated formula: C35 H36 Br Cl4 Ir N2
• Title of publication: Electronic and chiroptical properties of chiral cycloiridiated complexes bearing helicenic NHC ligands.
• Authors of publication: Hellou, Nora; Jahier-Diallo, Claire; Baslé, Olivier; Srebro-Hooper, Monika; Toupet, Loïc; Roisnel, Thierry; Caytan, Elsa; Roussel, Christian; Vanthuyne, Nicolas; Autschbach, Jochen; Mauduit, Marc; Crassous, Jeanne
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 59
• Pages of publication: 9243 - 9246
• a: 11.5187 ± 0.0001 Å
• b: 12.8279 ± 0.0002 Å
• c: 23.1283 ± 0.0003 Å
• α: 90°
• β: 96.529 ± 0.001°
• γ: 90°
• Cell volume: 3395.29 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No