Information card for entry 2102210

Structure parameters

• Chemical name: diethylstilbestrol tert-butanol solvate (1/4)
• Formula: C34 H60 O6
• Calculated formula: C33.984 H59.964 O5.996
• SMILES: Oc1ccc(cc1)/C(CC)=C(CC)/c1ccc(cc1)O.OC(C)(C)C.OC(C)(C)C.OC(C)(C)C.OC(C)(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: 6.2717 ± 0.0006 Å
• b: 7.433 ± 0.0008 Å
• c: 20.364 ± 0.002 Å
• α: 85.14 ± 0.002°
• β: 85.031 ± 0.002°
• γ: 82.626 ± 0.002°
• Cell volume: 935.32 ± 0.16 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: 0.0734
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No