Information card for entry 7123925

Structure parameters

• Formula: C16 H19 N5 O6
• Calculated formula: C16 H19 N5 O6
• Title of publication: Manipulating the dynamics of mechanochemical ternary cocrystal formation
• Authors of publication: Kulla, Hannes; Michalchuk, Adam A. L.; Emmerling, Franziska
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 22.9747 ± 0.0007 Å
• b: 10.9249 ± 0.0003 Å
• c: 7.06559 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.44 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor R(I) for significantly intense reflections: 1
• Goodness-of-fit parameter for all reflections: 5.27276
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No