Information card for entry 7035113

Structure parameters

• Formula: C14 H17 Ir N2 S2
• Calculated formula: C14 H17 Ir N2 S2
• SMILES: [Ir]12345(Sc6nccnc6S1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: A stepwise assembly of a molecular box from 16-electron half-sandwich precursors [Cp*M(pdt)] (M = Rh, Ir).
• Authors of publication: Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10281 - 10288
• a: 16.4804 ± 0.0018 Å
• b: 13.5952 ± 0.0015 Å
• c: 13.7037 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3070.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No