Information card for entry 4500088

Structure parameters

• Formula: C11 H12 N4 O6 S2
• Calculated formula: C11 H12 N4 O6 S2
• 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: 14.572 ± 0.004 Å
• b: 5.3275 ± 0.0016 Å
• c: 19.39 ± 0.005 Å
• α: 90°
• β: 99.986 ± 0.007°
• γ: 90°
• Cell volume: 1482.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1843
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No