Information card for entry 7109502

Structure parameters

• Formula: C39.5 H40 Ir N3 O3.5
• Calculated formula: C39.5 H40 Ir N3 O3.5
• Title of publication: Preparation of single enantiomers of chiral at metal bis-cyclometallated iridium complexes
• Authors of publication: David L. Davies; Kuldip Singh; Shalini Singh; Barbara Villa-Marcos
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6546
• a: 9.541 ± 0.002 Å
• b: 12.508 ± 0.003 Å
• c: 28.06 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3348.6 ± 1.4 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: 0.0428
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No