Information card for entry 7050409

Structure parameters

• Formula: C14 H12 F6 N4 O4 S2 Zn
• Calculated formula: C14 H12 F6 N4 O4 S2 Zn
• SMILES: [Zn]12([n]3ccccc3CN1S(=O)(=O)C(F)(F)F)[n]1ccccc1CN2S(=O)(=O)C(F)(F)F
• 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: 8.2956 ± 0.0008 Å
• b: 9.7213 ± 0.001 Å
• c: 13.0352 ± 0.0013 Å
• α: 93.193 ± 0.004°
• β: 95.817 ± 0.004°
• γ: 107.145 ± 0.004°
• Cell volume: 995.27 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No