Information card for entry 7118806

Structure parameters

• Common name: Phenobarbital
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: O=C1NC(=O)C(C(=O)N1)(CC)c1ccccc1
• 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: 14.5744 ± 0.0004 Å
• b: 6.88 ± 0.00019 Å
• c: 22.9964 ± 0.0016 Å
• α: 90°
• β: 93.987 ± 0.007°
• γ: 90°
• Cell volume: 2300.31 ± 0.18 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.1831
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No