Information card for entry 4345092

Structure parameters

• Formula: C37 H25 Br I Ir N4 O2 S
• Calculated formula: C37 H25 Br I Ir N4 O2 S
• SMILES: [Ir]123(N(S(=O)(=O)c4ccccc4)c4ccc(Br)c5c4[n]1ccc5)(c1c(c4[n]2cccc4)cc(I)cc1)[n]1ccccc1c1ccccc31
• Title of publication: Design and Synthesis of Tris-Heteroleptic Cyclometalated Iridium(III) Complexes Consisting of Three Different Nonsymmetric Ligands Based on Ligand-Selective Electrophilic Reactions via Interligand HOMO Hopping Phenomena.
• Authors of publication: Hisamatsu, Yosuke; Kumar, Sarvendra; Aoki, Shin
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 886 - 899
• a: 10.983 ± 0.0018 Å
• b: 9.7438 ± 0.0017 Å
• c: 30.33 ± 0.005 Å
• α: 90°
• β: 99.433 ± 0.003°
• γ: 90°
• Cell volume: 3201.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No