Information card for entry 4507480

Structure parameters

• Formula: C10 H6 O2
• Calculated formula: C10 H6 O2
• SMILES: O=C1C=CC(=O)c2ccccc12
• Title of publication: Applications of Low Temperature Gradient Sublimation in Vacuo: Rapid Production of High Quality Crystals. The First Solvent-Free Crystals of Ethinyl Estradiol
• Authors of publication: Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1122
• a: 8.1933 ± 0.0003 Å
• b: 7.7393 ± 0.0003 Å
• c: 11.4405 ± 0.0004 Å
• α: 90°
• β: 94.486 ± 0.003°
• γ: 90°
• Cell volume: 723.22 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0347
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No