Information card for entry 1511838

Structure parameters

• Common name: mandelic_acid
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: C(=O)(C(c1ccccc1)O)O
• Title of publication: Pressure Effect ond,l-Mandelic Acid Racemate Crystallization
• Authors of publication: Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 14
• Pages of publication: 7279
• a: 5.786 ± 0.003 Å
• b: 28.65 ± 0.02 Å
• c: 7.924 ± 0.004 Å
• α: 90°
• β: 93.44 ± 0.04°
• γ: 90°
• Cell volume: 1311.2 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1360000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2938
• Residual factor for significantly intense reflections: 0.2666
• Weighted residual factors for significantly intense reflections: 0.5224
• Weighted residual factors for all reflections included in the refinement: 0.5412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No