Information card for entry 7124730

Structure parameters

• Formula: C41 H36 Br Ir N2
• Calculated formula: C41 H36 Br 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: 13.7643 ± 0.0008 Å
• b: 14.1122 ± 0.0007 Å
• c: 16.9238 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3287.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No