Information card for entry 2102209

Structure parameters

• Chemical name: diethylstilbestrol 2-propanol solvate (1/1)
• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: Oc1ccc(cc1)/C(=C(c1ccc(O)cc1)\CC)CC.OC(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: 5.6981 ± 0.0002 Å
• b: 21.1274 ± 0.0007 Å
• c: 16.0891 ± 0.0006 Å
• α: 90°
• β: 90.914 ± 0.002°
• γ: 90°
• Cell volume: 1936.66 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No