Information card for entry 2243511

Structure parameters

• Common name: bis(propanosulfonate)-N,N-butyl-bis(imidazole) dihydrate
• Chemical name: 3,3'-[1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate
• Formula: C16 H30 N4 O8 S2
• Calculated formula: C16 H30 N4 O8 S2
• SMILES: [O-]S(=O)(=O)CCCn1cc[n+](c1)CCCC[n+]1ccn(CCCS(=O)(=O)[O-])c1.O.O
• Title of publication: Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate
• Authors of publication: Udvardy, Antal; De, Sourav; Gál, Tamás Gyula; Papp, Gábor; Czégéni, Csilla Eniko; Joó, Ferenc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1353 - 1356
• a: 5.6085 ± 0.0004 Å
• b: 18.1641 ± 0.0011 Å
• c: 10.6884 ± 0.0007 Å
• α: 90°
• β: 97.86 ± 0.004°
• γ: 90°
• Cell volume: 1078.63 ± 0.12 ų
• Cell temperature: 299.82 K
• Ambient diffraction temperature: 299.82 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes