Information card for entry 7232731

Structure parameters

• Formula: C4 H9 N O3
• Calculated formula: C4 H9 N O3
• Title of publication: High-pressure polymorphism in l-threonine between ambient pressure and 22 GPa
• Authors of publication: Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V.; Marshall, William G.; Moggach, Stephen A.; Patterson, Simon D.; Teat, Simon J.; Warren, John E.; Wood, Peter A.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 4444
• a: 4.9556 ± 0.0009 Å
• b: 13.322 ± 0.004 Å
• c: 6.874 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 453.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 5.2 kPa
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.478 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No