Information card for entry 7109499

Structure parameters

• Formula: C33 H35 Ir N5 O2
• Calculated formula: C30 H28 Ir N5 O2
• SMILES: [Ir]123(Oc4ccccc4C4OC[C@@H]([N]1=4)C(C)C)([n]1n(ccc1)c1ccccc21)[n]1n(ccc1)c1ccccc31
• 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: 19.805 ± 0.007 Å
• b: 19.805 ± 0.007 Å
• c: 12.37 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4202 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No