Information card for entry 2018403

Structure parameters

• Chemical name: 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate
• Formula: C24 H32 N6 O8 S2
• Calculated formula: C24 H32 N6 O8 S2
• SMILES: c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)C1=[NH+]CCN1)C1=[NH+]CCN1.O.c1(ccc(cc1)N)S(=O)(=O)[O-].O
• Title of publication: 2-Ammonio-5-chloro-4-methylbenzenesulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate
• Authors of publication: Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o45 - o50
• a: 13.6306 ± 0.0011 Å
• b: 12.698 ± 0.001 Å
• c: 15.5907 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2698.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes