Information card for entry 7118805

Structure parameters

• Common name: Phenobarbital
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: O=C1NC(=O)C(C(=O)N1)(c1ccccc1)CC
• Title of publication: Polymorphism in phenobarbital: discovery of a new polymorph and crystal structure of elusive form V.
• Authors of publication: Roy, Saikat; Goud, N. Rajesh; Matzger, Adam J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 23
• Pages of publication: 4389 - 4392
• a: 13.0764 ± 0.0003 Å
• b: 6.7268 ± 0.0001 Å
• c: 26.5912 ± 0.0018 Å
• α: 90°
• β: 99.083 ± 0.007°
• γ: 90°
• Cell volume: 2309.69 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.401
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No