Information card for entry 4113820

Structure parameters

• Formula: C27 H21 Ir N6
• Calculated formula: C27 H21 Ir N6
• SMILES: [Ir]123([n]4n(c5c1cccc5)ccc4)([n]1n(c4c2cccc4)ccc1)[n]1n(c2c3cccc2)ccc1
• 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: 23.125 ± 0.011 Å
• b: 23.125 ± 0.011 Å
• c: 8.854 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4735 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No