Information card for entry 7249693

Structure parameters

• Formula: C31 H42 N8 O3
• Calculated formula: C31 H42 N8 O3
• Title of publication: Three-phase reversible mechanochemical interconversion of hydrogen-bonded melamine : barbiturate co-crystals: from rosette to linear tape polymorphs
• Authors of publication: Martins, Inês C. B.; Belenguer, Ana M.; Lampronti, Giulio I.; Motloch, Petr
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 307 - 310
• a: 9.6921 ± 0.0008 Å
• b: 15.7727 ± 0.0014 Å
• c: 12.6377 ± 0.0012 Å
• α: 90°
• β: 121.623 ± 0.006°
• γ: 90°
• Cell volume: 1645.1 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor R(I) for significantly intense reflections: 1.6006
• Goodness-of-fit parameter for all reflections: 2.274
• Method of determination: powder diffraction
• Diffraction radiation probe: XCelerator
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No