Information card for entry 4501723

Structure parameters

• Formula: C6 H17 N O3
• Calculated formula: C6 H17 N O3
• SMILES: C(C)(C)(C)[NH3+].C(=O)(C)[O-].O
• Title of publication: A Solid-State Dehydration Process in an Organic Material Associated with Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray Diffraction
• Authors of publication: Martí-Rujas, Javier; Morte-Ródenas, Anabel; Guo, Fang; Thomas, Nigel; Fujii, Kotaro; Kariuki, Benson M.; Harris, Kenneth D. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3176
• a: 7.6306 ± 0.0003 Å
• b: 18.0943 ± 0.0007 Å
• c: 14.2363 ± 0.0006 Å
• α: 90°
• β: 98.572 ± 0.002°
• γ: 90°
• Cell volume: 1943.65 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No