Information card for entry 2102206

Structure parameters

• Chemical name: diethylstilbestrol dimethylsulfoxide solvate (1/1)
• Formula: C20 H26 O3 S
• Calculated formula: C20 H26 O3 S
• SMILES: Oc1ccc(cc1)C(=C(/c1ccc(O)cc1)CC)/CC.S(=O)(C)C
• Title of publication: Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example
• Authors of publication: Görbitz, Carl Henrik; Hersleth, Hans-Petter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1094 - 1102
• a: 7.8841 ± 0.0005 Å
• b: 9.1401 ± 0.0005 Å
• c: 13.6505 ± 0.0008 Å
• α: 90.975 ± 0.002°
• β: 105.924 ± 0.002°
• γ: 100.892 ± 0.002°
• Cell volume: 926.41 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No