Information card for entry 4113822

Structure parameters

• Formula: C27 H21 Ir N6
• Calculated formula: C27 Ir N6
• SMILES: [Ir]123([n]4n(ccc4)c4c1cccc4)([n]1n(ccc1)c1c2cccc1)[n]1n(ccc1)c1c3cccc1
• Title of publication: Synthesis and Characterization of Facial and Meridional Tris-cyclometalated Iridium(III) Complexes
• Authors of publication: Arnold B. Tamayo; Bert D. Alleyne; Peter I. Djurovich; Sergey Lamansky; Irina Tsyba; Nam N. Ho; Robert Bau; Mark E. Thompson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7377 - 7387
• a: 15.2907 ± 0.0013 Å
• b: 14.8863 ± 0.0011 Å
• c: 10.1503 ± 0.0009 Å
• α: 90°
• β: 97.607 ± 0.005°
• γ: 90°
• Cell volume: 2290.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No