Information card for entry 4315937

Structure parameters

• Formula: C35 H25 Ir N6 O4
• Calculated formula: C35 H25 Ir N6 O4
• SMILES: [Ir]123([n]4cccc4=C(c4ccccc4)c4n1ccc4)([n]1n(ccc1)c1cc4OCOc4cc21)[n]1n(ccc1)c1cc2OCOc2cc31
• 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: 10.5093 ± 0.0015 Å
• b: 26.688 ± 0.004 Å
• c: 10.6929 ± 0.0015 Å
• α: 90°
• β: 107.259 ± 0.002°
• γ: 90°
• Cell volume: 2864 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No