Information card for entry 7207657

Structure parameters

• Common name: nembutal, pentobarbital
• Formula: C11 H18 N2 O3
• Calculated formula: C11 H18 N2 O3
• Title of publication: Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal)
• Authors of publication: Rossi, Denise; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2494
• a: 11.8675 ± 0.001 Å
• b: 21.824 ± 0.003 Å
• c: 10.2201 ± 0.0009 Å
• α: 90°
• β: 110.476 ± 0.009°
• γ: 90°
• Cell volume: 2479.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No