Information card for entry 2101834

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane- 4,4'-Thiodiphenol (1/1)
• Formula: C18 H22 N2 O2 S
• Calculated formula: C18 H22 N2 O2 S
• SMILES: C1CN2CCN1CC2.Oc1ccc(cc1)Sc1ccc(cc1)O
• Title of publication: Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1)
• Authors of publication: Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 513 - 520
• a: 9.5785 ± 0.0011 Å
• b: 11.4525 ± 0.0013 Å
• c: 15.759 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.7 ± 0.4 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: 0.1407
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections: 0.1762
• Weighted residual factors for significantly intense reflections: 0.1531
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.262
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes