Information card for entry 2017289

Structure parameters

• Chemical name: 2,2'-dithiodibenzoic acid‒1,3-di-4-pyridylpropane (1/1)
• Formula: C27 H24 N2 O4 S2
• Calculated formula: C27 H24 N2 O4 S2
• SMILES: S(Sc1c(cccc1)C(=O)O)c1c(cccc1)C(=O)O.n1ccc(CCCc2ccncc2)cc1
• Title of publication: Hydrogen-bonded zigzag chains in 2,2'-dithiodibenzoic acid‒1,3-di-4-pyridylpropane (1/1)
• Authors of publication: Wang, Li-Li; Chang, Hong; Yang, En-Cui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o492 - o494
• a: 20.9613 ± 0.0013 Å
• b: 9.3021 ± 0.0005 Å
• c: 13.379 ± 0.0008 Å
• α: 90°
• β: 100.399 ± 0.001°
• γ: 90°
• Cell volume: 2565.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes