Information card for entry 7217141

Structure parameters

• Formula: C12 H13 F2 N7 O6 S
• Calculated formula: C12 H13 F2 N7 O6 S
• SMILES: S1(=O)([O-])OC(=CC(=O)N=1)C.Fc1c([nH+]c(=O)[nH]c1)N.Fc1c(nc(=O)[nH]c1)N
• Title of publication: 2 : 1 5-Fluorocytosine‒acesulfame CAB cocrystal and 1 : 1 5-fluorocytosine‒acesulfame salt hydrate with enhanced stability against hydration
• Authors of publication: Wang, Lin; Wen, Xiaonan; Li, Ping; Wang, Jianming; Yang, Ping; Zhang, Hailu; Deng, Zongwu
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8537
• a: 7.2613 ± 0.0002 Å
• b: 10.5289 ± 0.0003 Å
• c: 11.6662 ± 0.0004 Å
• α: 66.818 ± 0.0011°
• β: 82.022 ± 0.0012°
• γ: 78.567 ± 0.0012°
• Cell volume: 801.81 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No