Information card for entry 4305284

Structure parameters

• Formula: C34 H26 Ir N3
• Calculated formula: C34 H26 Ir N3
• SMILES: [Ir]123([n]4ccccc4c4ccc(cc14)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: Probing the mer- to fac- Isomerization of Tris-Cyclometallated Homo- and Heteroleptic (C,N)3 Iridium(III) Complexes
• Authors of publication: Aidan R. McDonald; Martin Lutz; Lars S. von Chrzanowski; Gerard P. M. van Klink; Anthony L. Spek; Gerard van Koten
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6681 - 6691
• a: 25.0705 ± 0.0001 Å
• b: 35.7759 ± 0.0002 Å
• c: 17.6973 ± 0.0001 Å
• α: 90°
• β: 133.354 ± 0.0002°
• γ: 90°
• Cell volume: 11541.8 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No