Information card for entry 2104572

Structure parameters

• Chemical name: bis(n-Propylammonium) biphenyl-4,4'-disulfonate 1,4-dioxane clathrate
• Formula: C22 H36 N2 O8 S2
• Calculated formula: C22 H36 N2 O8 S2
• SMILES: c1(ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C([NH3+])CC.O1CCOCC1.C(CC)[NH3+]
• Title of publication: Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
• Authors of publication: Marsh, Richard E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 782 - 783
• a: 6.27 ± 0.05 Å
• b: 7.99 ± 0.03 Å
• c: 14.5 ± 0.2 Å
• α: 82.5 ± 0.6°
• β: 89.7 ± 0.7°
• γ: 89.4 ± 0.4°
• Cell volume: 720 ± 12 ų
• Cell 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
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No