Information card for entry 2102205

Structure parameters

• Chemical name: diethylstilbestrol acetonitrile solvate (1/1)
• Formula: C20 H23 N O2
• Calculated formula: C20 H23 N O2
• SMILES: Oc1ccc(cc1)/C(=C(c1ccc(O)cc1)\CC)CC.N#CC
• 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: 7.5866 ± 0.0002 Å
• b: 8.9294 ± 0.0002 Å
• c: 13.4851 ± 0.0003 Å
• α: 95.762 ± 0.001°
• β: 106.263 ± 0.001°
• γ: 101.386 ± 0.001°
• Cell volume: 847.87 ± 0.04 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: 0.0734
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.16
• 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: Yes