Information card for entry 7216545

Structure parameters

• Common name: melamine barbital addition compound
• Formula: C11 H18 N8 O3
• Calculated formula: C11 H18 N8 O3
• SMILES: C1(=O)NC(=O)C(CC)(C(=O)N1)CC.c1(nc(N)nc(n1)N)N
• Title of publication: The crystal structure and optical properties of a pharmaceutical co-crystal ‒ the case of the melamine‒barbital addition compound
• Authors of publication: Gryl, M.; Seidler, T.; Stadnicka, K.; Matulková, I.; Němec, I.; Tesařová, N.; Němec, P.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5765
• a: 9.5289 ± 0.0003 Å
• b: 9.1191 ± 0.0003 Å
• c: 8.667 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 753.12 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No