Information card for entry 7035076

Structure parameters

• Formula: C22 H37 Cl2 Ir N4 O3 S2
• Calculated formula: C22 H31 Cl2 Ir N4 S2
• SMILES: [Ir]1234567([S]=c8n(ccn8C[CH]2=[CH]3Cn2c(=[S]1)n(cc2)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[Cl-].[Cl-]
• Title of publication: Synthesis of a new type of alkene metal complex using face-capping thione-alkene ligands.
• Authors of publication: Zhang, Long; Yan, Tao; Han, Ying-Feng; Hahn, F. Ekkehardt; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8797 - 8800
• a: 12.2789 ± 0.0008 Å
• b: 23.1197 ± 0.0016 Å
• c: 19.1348 ± 0.0013 Å
• α: 90°
• β: 90.072 ± 0.001°
• γ: 90°
• Cell volume: 5432.1 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No