Information card for entry 1569375

Structure parameters

• Formula: C4 H9 N O3
• Calculated formula: C4 H9 N O3
• Title of publication: High-pressure single-crystal diffraction at the Australian Synchrotron.
• Authors of publication: Boer, Stephanie A.; Price, Jason R.; Riboldi-Tunnicliffe, Alan; Williamson, Rachel; Summers, Aston; Turner, Gemma F.; Jones, Isabelle; Bond, Charles; Vrielink, Alice; Marshall, Andrew C.; Hitchings, John; Moggach, Stephen A.
• Journal of publication: Journal of synchrotron radiation
• Year of publication: 2023
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 841 - 846
• a: 5.1419 ± 0.0002 Å
• b: 7.7217 ± 0.0004 Å
• c: 13.613 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 540.5 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes