Information card for entry 2005757

Structure parameters

• Chemical name: 4,4'-Thiodiphenol-piperazine (1/1)
• Formula: C16 H20 N2 O2 S
• Calculated formula: C16 H20 N2 O2 S
• SMILES: N1CCNCC1.Oc1ccc(cc1)Sc1ccc(cc1)O
• Title of publication: N—H···pi(arene) Hydrogen Bonding in 4,4'-Thiodiphenol-Piperazine (1/1)
• 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: 3055 - 3057
• a: 11.628 ± 0.002 Å
• b: 5.5524 ± 0.0006 Å
• c: 23.931 ± 0.003 Å
• α: 90°
• β: 96.82 ± 0.02°
• γ: 90°
• Cell volume: 1534.1 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 0.937
• Goodness-of-fit parameter for significantly intense reflections: 1.179
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No