Information card for entry 2312704

Structure parameters

• Formula: C24 H24 F3 N9 O7
• Calculated formula: C24 H24 F3 N9 O7
• 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: 7.252 ± 0.004 Å
• b: 36.579 ± 0.014 Å
• c: 10.195 ± 0.006 Å
• α: 90°
• β: 107.559 ± 0.016°
• γ: 90°
• Cell volume: 2578 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0981
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes