Information card for entry 2312853

Structure parameters

• Chemical name: n-Hexylamine
• Formula: C6 H15 N
• Calculated formula: C6 H15 N
• SMILES: NCCCCCC
• Title of publication: High-pressure crystal structure of n-hexylamine.
• Authors of publication: Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 6.7241 ± 0.0019 Å
• b: 17.052 ± 0.013 Å
• c: 5.3367 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 611.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Cell measurement pressure: 1400000 kPa
• 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: 0.1624
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No