Information card for entry 2312701

Structure parameters

• Formula: C11 H8 Cl F N4 O5
• Calculated formula: C11 H8 Cl F N4 O5
• Title of publication: Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.
• Authors of publication: Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 793 - 806
• a: 9.632 ± 0.006 Å
• b: 8.42 ± 0.006 Å
• c: 16.959 ± 0.012 Å
• α: 90°
• β: 96.781 ± 0.015°
• γ: 90°
• Cell volume: 1365.8 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes