Information card for entry 7000793

Structure parameters

• Formula: C28 H36 Cl8 Ir N3 S3
• Calculated formula: C28 H36 Cl8 Ir N3 S3
• SMILES: [Ir]1234([S]=c5cc[nH]cc5)(Sc5ccncc5)(Sc5ccncc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.Cl.Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Half-sandwich Ir-based neutral organometallic macrocycles containing pyridine-4-thiolato ligands
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2077 - 2080
• a: 15.65 ± 0.004 Å
• b: 8.128 ± 0.002 Å
• c: 30.788 ± 0.008 Å
• α: 90°
• β: 92.797 ± 0.005°
• γ: 90°
• Cell volume: 3911.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1426
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No