Information card for entry 7227124

Structure parameters

• Formula: C5 H11 N O2 S
• Calculated formula: C5 H11 N O2 S
• Title of publication: Understanding the single-crystal-to-single-crystal solid-state phase transition of dl-methionine
• Authors of publication: Smets, M. M. H.; Brugman, S. J. T.; van Eck, E. R. H.; Tinnemans, P.; Meekes, H.; Cuppen, H. M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9363
• a: 16.894 ± 0.002 Å
• b: 4.7953 ± 0.0006 Å
• c: 9.8686 ± 0.0013 Å
• α: 90°
• β: 101.318 ± 0.004°
• γ: 90°
• Cell volume: 783.93 ± 0.17 ų
• Cell temperature: 338 ± 2 K
• Ambient diffraction temperature: 338 ± 2 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No