Information card for entry 2005712

Structure parameters

• Common name: Piperazine‒4,4'-sulfonyldiphenol (1/2)
• Chemical name: piperazin-1,4-diium di(4,4'-sulfonyldiphenolate) .
• Formula: C28 H30 N2 O8 S2
• Calculated formula: C28 H30 N2 O8 S2
• SMILES: C1[NH2+]CC[NH2+]C1.S(=O)(=O)(c1ccc(cc1)O)c1ccc(cc1)[O-].S(=O)(=O)(c1ccc(cc1)[O-])c1ccc(cc1)O
• Title of publication: Piperazine‒4,4'-Sulfonyldiphenol (1/2): a Self-Assembled Channel Structure
• Authors of publication: Coupar, P. I.; Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3052 - 3055
• a: 5.6703 ± 0.0005 Å
• b: 11.4012 ± 0.0012 Å
• c: 11.6108 ± 0.0013 Å
• α: 100.619 ± 0.013°
• β: 92.757 ± 0.007°
• γ: 96.479 ± 0.008°
• Cell volume: 731.22 ± 0.13 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1416
• Weighted residual factors for significantly intense reflections: 0.1276
• Goodness-of-fit parameter for all reflections: 0.981
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No