Information card for entry 2017329

Structure parameters

• Chemical name: 4,4'-bipyridinium tetrachloroterephthalate dihydrate
• Formula: C18 H14 Cl4 N2 O6
• Calculated formula: C18 H14 Cl4 N2 O6
• SMILES: C(=O)(c1c(c(c(C(=O)[O-])c(c1Cl)Cl)Cl)Cl)[O-].c1cc(c2cc[nH+]cc2)cc[nH+]1.O.O
• Title of publication: Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate
• Authors of publication: He, Ming-Yang; Zhang, Zhi-Hui; Lu, Lu-De; Yang, Xu-Jie; Wang, Xin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o525 - o528
• a: 6.306 ± 0.002 Å
• b: 9.325 ± 0.003 Å
• c: 10.04 ± 0.004 Å
• α: 62.508 ± 0.003°
• β: 86.763 ± 0.004°
• γ: 73.842 ± 0.004°
• Cell volume: 501.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes