Information card for entry 7052481

Structure parameters

• Formula: C16 H16 Cu F6 N4 O4 S2
• Calculated formula: C16 H16 Cu F6 N4 O4 S2
• SMILES: [Cu]12([n]3c(CN2S(=O)(=O)C(F)(F)F)cccc3C)N(S(=O)(=O)C(F)(F)F)Cc2[n]1c(ccc2)C
• Title of publication: Examination of cobalt, nickel, copper and zinc(ii) complex geometry and binding affinity in aqueous media using simple pyridylsulfonamide ligands
• Authors of publication: Congreve, Aileen; Kataky, Ritu; Knell, Mark; Parker, David; Puschmann, Horst; Senanayake, Kanthi; Wylie, Lisa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 98 - 106
• a: 10.4495 ± 0.0003 Å
• b: 14.0233 ± 0.0004 Å
• c: 15.1965 ± 0.0004 Å
• α: 90°
• β: 106.221 ± 0.001°
• γ: 90°
• Cell volume: 2138.19 ± 0.1 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No