Information card for entry 2312852

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: 6.8591 ± 0.0009 Å
• b: 17.494 ± 0.005 Å
• c: 5.4892 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 658.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Cell measurement pressure: 650000 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: 0.1434
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No