Information card for entry 2101142

Structure parameters

• Formula: C8 H7 F O3
• Calculated formula: C8 H7 F O3
• SMILES: Fc1c(C(O)C(=O)O)cccc1
• Title of publication: Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine‒carbon contacts
• Authors of publication: Larsen, S.; Marthi, K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 373 - 381
• a: 8.4238 ± 0.0012 Å
• b: 5.4766 ± 0.0007 Å
• c: 15.959 ± 0.002 Å
• α: 90°
• β: 95.962 ± 0.011°
• γ: 90°
• Cell volume: 732.27 ± 0.17 ų
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No