Information card for entry 1513043

Structure parameters

• Common name: D,L-mandelic acid redetermination
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C(O)C(O)c1ccccc1
• Title of publication: Matrixes in UV-MALDI Mass spectrometry – crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids
• Authors of publication: Ivanova, Bojidarka
• Journal of publication: Analytical Methods
• Year of publication: 2012
• Journal volume: 4
• Pages of publication: 2247
• a: 9.9537 ± 0.0015 Å
• b: 9.6632 ± 0.0015 Å
• c: 16.173 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.6 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• 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: 0.058
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No