Information card for entry 1514129

Structure parameters

• Common name: phenobarbital dichloromethane monosolvate
• Formula: C13 H14 Cl2 N2 O3
• Calculated formula: C13 H14 Cl2 N2 O3
• SMILES: N1C(=O)NC(=O)C(C1=O)(CC)c1ccccc1.ClCCl
• 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: 8.698 ± 0.0005 Å
• b: 11.9681 ± 0.0006 Å
• c: 14.259 ± 0.0007 Å
• α: 90°
• β: 97.47 ± 0.005°
• γ: 90°
• Cell volume: 1471.74 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No