Information card for entry 2100185

Structure parameters

• Common name: phenobarbital
• Chemical name: 5-ethyl-5-phenylbarbituric acid
• Formula: C144 H144 N24 O36
• Calculated formula: C12 H12 N2 O3
• SMILES: N1C(=O)NC(=O)C(C1=O)(c1ccccc1)CC
• Title of publication: Structure determination of forms I and II of phenobarbital from X-ray powder diffraction
• Authors of publication: Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 80 - 88
• a: 10.6907 ± 0.0002 Å
• b: 47.1248 ± 0.0011 Å
• c: 6.80017 ± 0.00015 Å
• α: 90°
• β: 94.1849 ± 0.0008°
• γ: 90°
• Cell volume: 3416.77 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No