Information card for entry 2102211

Structure parameters

• Chemical name: diethylstilbestrol etanol solvate dihydrate (1/1/2)
• Formula: C20 H30 O5
• Calculated formula: C19.994 H29.985 O4.997
• 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: 7.7092 ± 0.0004 Å
• b: 8.932 ± 0.0005 Å
• c: 15.3466 ± 0.0008 Å
• α: 93.797 ± 0.002°
• β: 100.629 ± 0.002°
• γ: 98.866 ± 0.002°
• Cell volume: 1021.32 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No