Information card for entry 2104175

Structure parameters

• Chemical name: 3-amino-1-propanol
• Formula: C3 H9 N O
• Calculated formula: C3 H9 N O
• SMILES: OCCCN
• Title of publication: Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules
• Authors of publication: Gajda, Roman; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: 476 - 482
• a: 5.853 ± 0.005 Å
• b: 8.123 ± 0.01 Å
• c: 8.428 ± 0.003 Å
• α: 90°
• β: 91.99 ± 0.05°
• γ: 90°
• Cell volume: 400.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes