Information card for entry 7710045

Structure parameters

• Common name: Iridium Bis-Terpyridine Iodide
• Formula: C30 H26 I3 Ir N6 O2
• Calculated formula: C30 H26 I3 Ir N6 O2
• SMILES: [Ir]1234([n]5c(c6[n]1cccc6)cccc5c1[n]4cccc1)[n]1c(c4[n]2c(c2[n]3cccc2)ccc4)cccc1.[I-].O.O.[I-].[I-]
• Title of publication: Vapochromism of iridium(III) bis-terpyridine complex based on modulation of halide-to-ligand charge transfer transition
• Authors of publication: Hattori, Shingo; Kondo, Mio; Sekine, Akiko; Shinozaki, Kazuteru
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.6383 ± 0.0018 Å
• b: 18.849 ± 0.004 Å
• c: 17.787 ± 0.003 Å
• α: 90°
• β: 94.025 ± 0.004°
• γ: 90°
• Cell volume: 3223.4 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1342
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No