Information card for entry 7050407

Structure parameters

• Formula: C13 H15 N2 O2.5 S
• Calculated formula: C13 H15 N2 O2.5 S
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C)cc1.O
• 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: 26.831 ± 0.004 Å
• b: 5.9583 ± 0.0008 Å
• c: 16.576 ± 0.002 Å
• α: 90°
• β: 99.967 ± 0.003°
• γ: 90°
• Cell volume: 2610 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No