Information card for entry 1511837

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: 5.806 ± 0.003 Å
• b: 28.807 ± 0.019 Å
• c: 8.05 ± 0.009 Å
• α: 90°
• β: 93.12 ± 0.07°
• γ: 90°
• Cell volume: 1344.4 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1090000 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: 0.2992
• Residual factor for significantly intense reflections: 0.2766
• Weighted residual factors for significantly intense reflections: 0.5369
• Weighted residual factors for all reflections included in the refinement: 0.5544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No