Information card for entry 7214424

Structure parameters

• Chemical name: heptylamine
• Formula: C7 H17 N
• Calculated formula: C7 H17 N
• SMILES: NCCCCCCC
• 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: 5.5669 ± 0.0005 Å
• b: 41.7 ± 0.004 Å
• c: 6.9982 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1624.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1758
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections: 0.3126
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.3126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No