Information card for entry 7207656

Structure parameters

• Common name: co-crystal phenobarbital + nembutal
• Formula: C23 H30 N4 O6
• Calculated formula: C23 H24.94 N4 O6
• 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: 12.6733 ± 0.0011 Å
• b: 20.6887 ± 0.0019 Å
• c: 10.2529 ± 0.0007 Å
• α: 90°
• β: 118.458 ± 0.009°
• γ: 90°
• Cell volume: 2363.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No