Information card for entry 2312287

Structure parameters

• Common name: (S)-(+)-Ibuprofen
• Chemical name: (S)-(+)-Ibuprofen
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• Title of publication: Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
• Authors of publication: Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas
• Journal of publication: Acta Crystallographica Section A Foundations and Advances
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 427 - 439
• a: 12.368 ± 0.004 Å
• b: 8.021 ± 0.003 Å
• c: 13.536 ± 0.005 Å
• α: 90°
• β: 112.24 ± 0.03°
• γ: 90°
• Cell volume: 1242.9 ± 0.8 ų
• Cell temperature: 95.15 K
• Ambient diffraction temperature: 95.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2336
• Residual factor for significantly intense reflections: 0.1911
• Weighted residual factors for significantly intense reflections: 0.3079
• Weighted residual factors for all reflections included in the refinement: 0.4071
• Goodness-of-fit parameter for significantly intense reflections: 5.0258
• Goodness-of-fit parameter for all reflections included in the refinement: 5.4616
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electrons200keV
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No