Information card for entry 2013170

Structure parameters

• Common name: 7,16-diazonia-18-crown-6-bis(4-aminobenzenesulfonate) dihydrate
• Chemical name: 1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(4-aminobenzenesulfonate) dihydrate
• Formula: C24 H44 N4 O12 S2
• Calculated formula: C24 H44 N4 O12 S2
• Title of publication: The hydrogen-bonded adduct 7,16-diazonia-18-crown-6‒4-aminobenzenesulfonate‒water (1/2/2)
• Authors of publication: Fonari, Marina S.; Simonov, Yurii A.; Botoshansky, Mark; Ganin, Eduard V.; Yavolovskii, Arkadii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o88 - o90
• a: 12.319 ± 0.002 Å
• b: 10.976 ± 0.002 Å
• c: 22.826 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3086.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.118
• 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: Yes
• Has Fobs: Yes