Information card for entry 4315939

Structure parameters

• Formula: C36 H31 Ir N6
• Calculated formula: C36 H31 Ir N6
• SMILES: [Ir]123([n]4cccc4=C(c4n1ccc4)c1c(cc(cc1C)C)C)([n]1n(ccc1)c1ccccc31)[n]1n(ccc1)c1ccccc21
• Title of publication: Efficient Dipyrrin-Centered Phosphorescence at Room Temperature from Bis-Cyclometalated Iridium(III) Dipyrrinato Complexes
• Authors of publication: Kenneth Hanson; Arnold Tamayo; Vyacheslav V. Diev; Matthew T. Whited; Peter I. Djurovich; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6077 - 6084
• a: 10.0797 ± 0.001 Å
• b: 12.0765 ± 0.0013 Å
• c: 25.615 ± 0.003 Å
• α: 96.441 ± 0.002°
• β: 98.012 ± 0.002°
• γ: 93.279 ± 0.002°
• Cell volume: 3059.7 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No