Information card for entry 1514130

Structure parameters

• Common name: phenobarbital dioxane hemisolvate
• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: O1CCOCC1.CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
• Title of publication: New solvates of an old drug compound (phenobarbital): structure and stability.
• Authors of publication: Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 12
• Pages of publication: 3267 - 3280
• a: 6.86417 ± 0.00015 Å
• b: 11.9645 ± 0.0002 Å
• c: 16.6842 ± 0.0004 Å
• α: 90°
• β: 98.071 ± 0.002°
• γ: 90°
• Cell volume: 1356.64 ± 0.05 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No