Information card for entry 4315938

Structure parameters

• Formula: C33 H25 Ir N6
• Calculated formula: C33 H25 Ir N6
• SMILES: [Ir]123([n]4cccc4=C(c4n1ccc4)c1ccccc1)([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: 14.4741 ± 0.0017 Å
• b: 15.3546 ± 0.0018 Å
• c: 23.826 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5295.2 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No