Information card for entry 7247004

Structure parameters

• Common name: FLUCYTOSINE-GENTISATE form III
• Chemical name: FLUCYTOSINE-GENTISATE form III
• Formula: C11 H10 F N3 O5
• Calculated formula: C11 H10 F N3 O5
• SMILES: C1(=O)NC=C(C(N1)=[NH2+])F.C(=O)(c1c(ccc(c1)O)O)[O-]
• Title of publication: Trimorphic forms of 5-fluorocytosine–gentisic acid with enhanced hydration stability
• Authors of publication: Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 29
• Pages of publication: 4199 - 4212
• a: 10.3556 ± 0.0004 Å
• b: 8.6408 ± 0.0003 Å
• c: 14.1363 ± 0.0006 Å
• α: 90°
• β: 110.761 ± 0.002°
• γ: 90°
• Cell volume: 1182.79 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No