Information card for entry 7214420

Structure parameters

• Chemical name: propylamine
• Formula: C3 H9 N
• Calculated formula: C3 H9 N
• SMILES: NCCC
• Title of publication: Competition between hydrogen bonding and dispersion interactions in the crystal structures of the primary amines
• Authors of publication: Maloney, Andrew G. P.; Wood, Peter A.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3867
• a: 23.287 ± 0.0013 Å
• b: 6.2354 ± 0.0004 Å
• c: 5.9794 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 868.23 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No