Information card for entry 7232077

Structure parameters

• Formula: C15 H14 F2 N6 O5
• Calculated formula: C15 H14 F2 N6 O5
• Title of publication: Fluconazolium oxalate: synthesis and structural characterization of a highly soluble crystalline form
• Authors of publication: Owoyemi, Bolaji C. Dayo; da Silva, Cecilia C. P.; Diniz, Luan F.; Souza, Matheus S.; Ellena, Javier; Carneiro, Renato L.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1114
• a: 5.6109 ± 0.0006 Å
• b: 14.914 ± 0.0018 Å
• c: 20.848 ± 0.003 Å
• α: 90°
• β: 96.566 ± 0.006°
• γ: 90°
• Cell volume: 1733.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1326
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No