Information card for entry 4500091

Structure parameters

• Formula: C22 H22 Cl4 Cu N4 O0 S4
• Calculated formula: C22 H22 Cl4 Cu N4 S4
• SMILES: Cl[Cu]([n]1ccc(cc1)SCSc1cc[nH+]cc1)([n]1ccc(cc1)SCSc1cc[nH+]cc1)Cl.[Cl-].[Cl-]
• Title of publication: Metal to Ligand Interactions and Hydrogen Bonding in the Design of Metallosupramolecular Compounds: Effect of pH and Aprotic Solvents on the Nature of Materials Based on Bis(4-pyridylthio)methane and Copper(II) Chloride
• Authors of publication: Lago, Ana Belén; Carballo, Rosa; García-Martínez, Emilia; Vázquez-López, Ezequiel M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 59
• a: 10.458 ± 0.0016 Å
• b: 14.53 ± 0.002 Å
• c: 18.41 ± 0.003 Å
• α: 90°
• β: 92.112 ± 0.003°
• γ: 90°
• Cell volume: 2795.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1748
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No