Information card for entry 7247415

Structure parameters

• Common name: Oxyma_B
• Chemical name: Oxyma B
• Formula: C6 H7 N3 O4
• Calculated formula: C6 H7 N3 O4
• Title of publication: An experimental and computational investigation of the elusive anhydrous form of Oxyma-B
• Authors of publication: Prohens, Rafel; Barbas, Rafael; de la Torre, Beatriz G.; Albericio, Fernando; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 41
• Pages of publication: 5818 - 5826
• a: 15.9305 ± 0.0005 Å
• b: 7.0439 ± 0.0002 Å
• c: 15.4405 ± 0.0006 Å
• α: 90°
• β: 116.292 ± 0.003°
• γ: 90°
• Cell volume: 1553.38 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 R(I) for significantly intense reflections: 14.3642
• Goodness-of-fit parameter for all reflections: 56.8
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No