Information card for entry 4344981

Structure parameters

• Formula: C48 H40 Br2 Ir2 N4
• Calculated formula: C48 H40 Br2 Ir2 N4
• SMILES: [Ir]123([Br][Ir]45(c6cc(ccc6c6[n]4cccc6)C)([Br]1)[n]1c(c4c5cc(C)cc4)cccc1)([n]1ccccc1c1c3cc(cc1)C)[n]1ccccc1c1c2cc(cc1)C
• Title of publication: Efficient Synthesis of Tris-Heteroleptic Iridium(III) Complexes Based on the Zn(2+)-Promoted Degradation of Tris-Cyclometalated Iridium(III) Complexes and Their Photophysical Properties.
• Authors of publication: Tamura, Yuichi; Hisamatsu, Yosuke; Kumar, Sarvendra; Itoh, Taiki; Sato, Kyouhei; Kuroda, Reiko; Aoki, Shin
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 812 - 833
• a: 11.6206 ± 0.0006 Å
• b: 14.811 ± 0.0007 Å
• c: 25.0132 ± 0.0013 Å
• α: 90°
• β: 96.241 ± 0.002°
• γ: 90°
• Cell volume: 4279.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No