Information card for entry 2102213

Structure parameters

• Chemical name: diethylstilbestrol methanol solvate hydrate (1/1/0.79)
• Formula: C19 H25.58 O3.79
• Calculated formula: C19.001 H24.301 O3.799
• 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: 7.5712 ± 0.0006 Å
• b: 9.1543 ± 0.0007 Å
• c: 13.5964 ± 0.001 Å
• α: 73.691 ± 0.003°
• β: 75.46 ± 0.003°
• γ: 80.517 ± 0.003°
• Cell volume: 870.95 ± 0.12 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: 0.0767
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No