Information card for entry 7209136

Structure parameters

• Formula: C31 H26 Cu N4 O7 S4
• Calculated formula: C31 H26 Cu N4 O7 S4
• Title of publication: Control over the preparation of two pH-dependent Cu(ii) supramolecular isomers based on 1,3,5-benzenetricarboxylic acid and the bis(4-pyridylthio)methane ligand
• Authors of publication: Lago, Ana Belén; Carballo, Rosa; Rodríguez-Hermida, Sabina; Vázquez-López, Ezequiel M.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1563
• a: 27.191 ± 0.002 Å
• b: 18.5355 ± 0.0014 Å
• c: 16.3259 ± 0.0012 Å
• α: 90°
• β: 126.031 ± 0.001°
• γ: 90°
• Cell volume: 6654.2 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No