Information card for entry 7201951

Structure parameters

• Formula: C26 H20 N4 O4 S2
• Calculated formula: C26 H20 N4 O4 S2
• SMILES: c1(c(cccc1)C(=O)O)SSc1c(cccc1)C(=O)O.c1c(/C=N/N=C/c2cnccc2)cccn1
• Title of publication: Co-crystallisation of 2,2′-dithiodibenzoic acid with the isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers and the influence of steric factors upon aggregation patterns
• Authors of publication: Broker, Grant A.; Bettens, Ryan P. A.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 879
• a: 12.115 ± 0.009 Å
• b: 5.258 ± 0.004 Å
• c: 18.704 ± 0.015 Å
• α: 90°
• β: 92.55 ± 0.02°
• γ: 90°
• Cell volume: 1190.3 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No