Information card for entry 2101144

Structure parameters

• Formula: C8 H7 F O3
• Calculated formula: C8 H7 F O3
• SMILES: Fc1ccc(C(O)C(=O)O)cc1
• 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: 9.4685 ± 0.0009 Å
• b: 16.497 ± 0.002 Å
• c: 9.7677 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.7 ± 0.3 ų
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No