Information card for entry 2311096

Structure parameters

• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: C1(=O)Cc2cc(O)cc(O)c2C(=O)/C=C/CCC[C@@H](C)O1
• Title of publication: Reducing dynamical electron scattering reveals hydrogen atoms
• Authors of publication: Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 82 - 93
• a: 8.015 ± 0.0016 Å
• b: 10.015 ± 0.002 Å
• c: 17.703 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421 ± 0.5 ų
• Cell temperature: 77 K
• Ambient diffraction temperature: 77 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1681
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3531
• Weighted residual factors for all reflections included in the refinement: 0.369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: Electrondiffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes