Information card for entry 7035074

Structure parameters

• Formula: C22 H31 Ir N6 O6 S2
• Calculated formula: C22 H31 Ir N6 O6 S2
• SMILES: C1[CH]2=[CH]3CN4C(=[S][Ir]567823([S]=C2N1C=CN2C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)N(C=C4)C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 10.7834 ± 0.0007 Å
• b: 11.348 ± 0.0007 Å
• c: 11.3793 ± 0.0007 Å
• α: 70.692 ± 0.001°
• β: 75.087 ± 0.001°
• γ: 82.581 ± 0.001°
• Cell volume: 1268.42 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No