Information card for entry 2102212

Structure parameters

• Chemical name: diethylstilbestrol 1-propanol solvate dihydrate (1/1/2)
• Formula: C21 H32 O5
• Calculated formula: C21.006 H32.014 O5
• 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: 7.7102 ± 0.0002 Å
• b: 8.9295 ± 0.0002 Å
• c: 15.4299 ± 0.0003 Å
• α: 94.337 ± 0.001°
• β: 100.071 ± 0.001°
• γ: 98.291 ± 0.001°
• Cell volume: 1029.46 ± 0.04 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: 0.0584
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No