Information card for entry 4500522

Structure parameters

• Common name: Hfsu.H2O
• Chemical name: tetrafluorosuccinic acid monohydrate
• Formula: C4 H4 F4 O5
• Calculated formula: C4 H4 F4 O5
• SMILES: C(=O)(C(C(C(=O)O)(F)F)(F)F)O.O
• Title of publication: Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers
• Authors of publication: Friščić, Tomislav; Reid, David G.; Day, Graeme M.; Duer, Melinda J.; Jones, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 972
• a: 10.6924 ± 0.0002 Å
• b: 11.6169 ± 0.0002 Å
• c: 22.441 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.45 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No