Information card for entry 7052482

Structure parameters

• Formula: C28 H31 Cu N4 O4.5 S2
• Calculated formula: C28 H31 Cu N4 O4.5 S2
• SMILES: c1(S(=O)(=O)N2[Cu]3([n]4c(cccc4C)CN3S(=O)(=O)c3ccc(cc3)C)[n]3c(C2)cccc3C)ccc(cc1)C.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: 26.6725 ± 0.0009 Å
• b: 14.5387 ± 0.0004 Å
• c: 14.9797 ± 0.0005 Å
• α: 90°
• β: 102.051 ± 0.001°
• γ: 90°
• Cell volume: 5680.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1437
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No