Information card for entry 2009189

Structure parameters

• Chemical name: 4,4'-Bipyridyl‒4,4‒thiodiphenol (3/2)
• Formula: C54 H44 N6 O4 S2
• Calculated formula: C54 H44 N6 O4 S2
• SMILES: n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.Oc1ccc(cc1)Sc1ccc(cc1)O.Oc1ccc(cc1)Sc1ccc(cc1)O
• Title of publication: Centrosymmetric molecular strings in the hydrogen-bonded structure of 4,4'-bipyridyl‒4,4'-thiodiphenol (3/2)
• Authors of publication: Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1890 - 1892
• a: 19.7378 ± 0.001 Å
• b: 5.5717 ± 0.0002 Å
• c: 25.6759 ± 0.0011 Å
• α: 90°
• β: 128.311 ± 0.003°
• γ: 90°
• Cell volume: 2215.6 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes