Information card for entry 2002976

Structure parameters

• Chemical name: 4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1)
• Formula: C25 H37 N2 O4.5 S
• Calculated formula: C25 H37 N2 O4.5 S
• SMILES: S(=O)(=O)(c1ccc(O)cc1)c1ccc([O-])cc1.N1CCC(CC1)CCCC1CC[NH2+]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: 12.2739 ± 0.001 Å
• b: 19.454 ± 0.002 Å
• c: 20.6251 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4924.8 ± 0.7 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No