Information card for entry 2002971

Structure parameters

• Chemical name: 4,4'-Sulfonyldiphenol-pyrazine (2/1)
• Formula: C28 H24 N2 O8 S2
• Calculated formula: C28 H24 N2 O8 S2
• SMILES: n1ccncc1.Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O.Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O
• Title of publication: Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)
• Authors of publication: Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 573 - 590
• a: 8.3506 ± 0.0009 Å
• b: 18.0102 ± 0.0017 Å
• c: 9.636 ± 0.0014 Å
• α: 90°
• β: 110.869 ± 0.008°
• γ: 90°
• Cell volume: 1354.1 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes