Information card for entry 7201952

Structure parameters

• Formula: C27 H22 Cl2 N4 O4 S2
• Calculated formula: C27 H22 Cl2 N4 O4 S2
• 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: 27.672 ± 0.006 Å
• b: 5.0086 ± 0.001 Å
• c: 19.107 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.2 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No