Information card for entry 4325848

Structure parameters

• Formula: C13 H16 Cl2 O3 Pd S2
• Calculated formula: C13 H16 Cl2 O3 Pd S2
• SMILES: [Pd]1(Cl)(Cl)[S]2CCOc3c(OCC[S]1CC2)cc(cc3)C=O
• Title of publication: Macrocyclic Complexes of Palladium(II) with Benzothiacrown Ethers: Synthesis, Characterization, and Structure ofcisandtransIsomers
• Authors of publication: Svetlana N. Dmitrieva; Natalia I. Sidorenko; Nikolay A. Kurchavov; Artem I. Vedernikov; Alexandra Ya. Freidzon; Lyudmila G. Kuz'mina; Aleksei K. Buryak; Tat'yana M. Buslaeva; Alexander A. Bagatur'yants; Yuri A. Strelenko; Judith A. K. Howard; Sergey P. Gromov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7500 - 7510
• a: 7.8827 ± 0.0004 Å
• b: 22.5032 ± 0.0011 Å
• c: 8.8948 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.81 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No