Information card for entry 1515029

Structure parameters

• Formula: C18 H29 I N4 O Pd S2
• Calculated formula: C18 H29 I N4 O Pd S2
• SMILES: c12cccc3C(=[S][Pd](SC\1=N/CCCC)(I)[n]23)NCCCC.CN(C)C=O
• Title of publication: “Push effect” of sulfur coordination: promoting the breaking of C(sp2)‒I bond by pincer thioimido-Pd(ii) complexes
• Authors of publication: Liu, Jing; Deng, Yi; Lin, Caitao; Lei, Aiwen
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1211
• a: 11.0114 ± 0.0018 Å
• b: 14.456 ± 0.003 Å
• c: 15.04 ± 0.003 Å
• α: 86.364 ± 0.003°
• β: 88.837 ± 0.003°
• γ: 84.021 ± 0.003°
• Cell volume: 2376 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No