Information card for entry 7017858

Structure parameters

• Formula: C35 H25 Cl7 Ir N3 S2
• Calculated formula: C35 H25 Cl7 Ir N3 S2
• SMILES: [Ir]123(Cl)([n]4c(sc5ccccc45)c4c2c(c2sc5ccccc5[n]12)c(cc4C)C)[n]1ccccc1c1c3cccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Luminescent Ir(III) complexes containing benzothiazole-based tridentate ligands: synthesis, characterization, and application to organic light-emitting diodes.
• Authors of publication: Kuwabara, Junpei; Namekawa, Tomomi; Haga, Masa-aki; Kanbara, Takaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 44 - 46
• a: 9.7217 ± 0.0005 Å
• b: 12.3438 ± 0.0006 Å
• c: 16.153 ± 0.0008 Å
• α: 79.6257 ± 0.0015°
• β: 87.9281 ± 0.0017°
• γ: 71.2491 ± 0.0015°
• Cell volume: 1805.03 ± 0.16 ų
• Cell temperature: 88 K
• Ambient diffraction temperature: 88 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No