Information card for entry 3000424

Structure parameters

• Formula: C6 H8 N3 O2
• Calculated formula: C6 H8 N3 O2
• Title of publication: Microcrystal electron diffraction (MicroED) structure determination of a mechanochemically synthesized co-crystal not affordable from solution crystallization
• Authors of publication: Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Nishizawa, Tomohiro; Kurisu, Genji
• Journal of publication: CrystEngComm
• Year of publication: 2023
• a: 10.759 Å
• b: 5.2 Å
• c: 12.76 Å
• α: 90°
• β: 90.67°
• γ: 90°
• Cell volume: 713.832 ų
• Cell temperature: 79 K
• Ambient diffraction temperature: 79 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: 0.1822
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.299
• Weighted residual factors for all reflections included in the refinement: 0.3195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No