Information card for entry 2226161

Structure parameters

• Chemical name: 2-[(2-Carboxyphenyl)disulfanyl]benzoic acid‒4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (1/2)
• Formula: C38 H28 N2 O10 S4
• Calculated formula: C38 H28 N2 O10 S4
• SMILES: c1(ccn(=O)cc1)c1ccn(cc1)=O.O=C(O)c1c(SSc2c(C(=O)O)cccc2)cccc1.C(=O)(c1c(cccc1)SSc1c(cccc1)C(=O)O)O
• Title of publication: 2-[(2-Carboxyphenyl)disulfanyl]benzoic acid‒4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (1/2)
• Authors of publication: Moreno-Fuquen, Rodolfo; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro; De Almeida Santos, Regina Helena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1442
• a: 21.314 ± 0.002 Å
• b: 10.5621 ± 0.0008 Å
• c: 16.005 ± 0.008 Å
• α: 90°
• β: 105.412 ± 0.008°
• γ: 90°
• Cell volume: 3473.5 ± 1.8 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 ± 1 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: 0.066
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes