Information card for entry 4344973

Structure parameters

• Formula: C41 H34 Br Cl3 Ir N4 O2 S
• Calculated formula: C41 H34 Br Cl3 Ir N4 O2 S
• 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: 9.8804 ± 0.0008 Å
• b: 23.5726 ± 0.0019 Å
• c: 17.04 ± 0.0014 Å
• α: 90°
• β: 95.524 ± 0.002°
• γ: 90°
• Cell volume: 3950.3 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No