Information card for entry 1514127

Structure parameters

• Common name: phenobarbital acetonitrile monosolvate
• Formula: C14 H15 N3 O3
• Calculated formula: C14 H15 N3 O3
• SMILES: O=C1NC(=O)C(C(=O)N1)(CC)c1ccccc1.N#CC
• 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: 10.16 ± 0.0007 Å
• b: 10.3036 ± 0.0011 Å
• c: 14.0553 ± 0.0012 Å
• α: 99.674 ± 0.008°
• β: 96.774 ± 0.006°
• γ: 97.811 ± 0.007°
• Cell volume: 1422 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No