Information card for entry 7202971

Structure parameters

• Formula: C26 H20 N2 O4 S2
• Calculated formula: C26 H20 N2 O4 S2
• SMILES: S(Sc1c(cccc1)C(=O)O)c1c(C(=O)O)cccc1.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Co-crystal formation between 2,2′-dithiodibenzoic acid and each of 4,4′-bipyridine, trans-1,2-bis(4-pyridyl)ethene and 1,2-bis(4-pyridyl)ethane
• Authors of publication: Broker, Grant A.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1096
• a: 10.607 ± 0.0002 Å
• b: 12.3972 ± 0.0002 Å
• c: 17.3834 ± 0.0004 Å
• α: 90°
• β: 90.323 ± 0.001°
• γ: 90°
• Cell volume: 2285.83 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No