Information card for entry 2239844

Structure parameters

• Chemical name: 4,4'-Bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate
• Formula: C20 H20 N2 O8 S2
• Calculated formula: C20 H20 N2 O8 S2
• SMILES: c1(S(=O)(=O)[O-])ccc2c(ccc(c2)S(=O)(=O)[O-])c1.c1(cc[nH+]cc1)c1cc[nH+]cc1.O.O
• Title of publication: Crystal structure of 4,4'-bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate
• Authors of publication: Çevik, Sabri; Sarı, Musa; Sarı, Murat; Tunç, Tuncay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o989 - o990
• a: 7.4022 ± 0.0002 Å
• b: 10.939 ± 0.0003 Å
• c: 12.65 ± 0.0004 Å
• α: 90°
• β: 99.908 ± 0.001°
• γ: 90°
• Cell volume: 1009.03 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes