Information card for entry 7214423

Structure parameters

• Chemical name: hexylamine
• Formula: C6 H15 N
• Calculated formula: C6 H15 N
• SMILES: NCCCCCC
• 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: 6.9725 ± 0.0003 Å
• b: 17.7977 ± 0.0006 Å
• c: 5.6105 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 696.23 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No