Information card for entry 7209149

Structure parameters

• Formula: C14 H22 Cl2 N4 O2 Pd S
• Calculated formula: C14 H22 Cl2 N4 O2 Pd S
• SMILES: [Pd]1(Cl)(Cl)[n]2n(c(cc2C)C)CCS(=O)(=O)CCn2[n]1c(cc2C)C
• Title of publication: Study of new metallomacrocyclic Pd(ii) complexes based on hybrid pyrazole sulfoxide/sulfone ligands and their contribution to supramolecular networks
• Authors of publication: de León, Antonio; Guerrero, Miguel; García-Antón, Jordi; Ros, Josep; Font-Bardía, Mercè; Pons, Josefina
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 1762
• a: 14.591 ± 0.017 Å
• b: 8.75 ± 0.007 Å
• c: 30.538 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3899 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No