Information card for entry 7034170

Structure parameters

• Formula: C53 H35 N6 O14 S4
• Calculated formula: C53 H37 N6 O14 S4
• SMILES: S(=O)(=O)(c1ccc(C2=c3nc(cc3)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c2cc5)c2ccc(S(=O)(=O)O)cc2)cc4)c2ccc(S(=O)(=O)O)cc2)cc3)c2ccc(C(=O)NCCc3ccc(S(=O)(=O)N)cc3)cc2)cc1)O.O.O
• Title of publication: Synthesis of sulfonamide conjugates of Cu(ii), Ga(iii), In(iii), Re(v) and Zn(ii) complexes: carbonic anhydrase inhibition studies and cellular imaging investigations.
• Authors of publication: Dilworth, Jonathan R.; Pascu, Sofia I.; Waghorn, Philip A.; Vullo, Daniela; Bayly, Simon R.; Christlieb, Martin; Sun, Xin; Supuran, Claudiu T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 11
• Pages of publication: 4859 - 4873
• a: 43.396 ± 0.015 Å
• b: 8.396 ± 0.003 Å
• c: 39.773 ± 0.014 Å
• α: 90°
• β: 114.146 ± 0.006°
• γ: 90°
• Cell volume: 13223 ± 8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.2103
• Residual factor for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1404
• Diffraction radiation wavelength: 0.6944 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No