Information card for entry 7109498

Structure parameters

• Formula: C34 H32 Ir N5 O2
• Calculated formula: C34 H32 Ir N5 O2
• SMILES: [Ir]123(Oc4ccccc4C=[N]1[C@@H](C)c1ccccc1)([n]1n(ccc1)c1ccccc21)[n]1n(ccc1)c1ccccc31.CO
• 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: 8.794 ± 0.004 Å
• b: 11.361 ± 0.005 Å
• c: 29.429 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2940 ± 2 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: 0.0602
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No