Information card for entry 8106651

Structure parameters

• Formula: C13 H29 N O3
• Calculated formula: C13 H29 N O3
• SMILES: [N+](CCC)(CCC)(CCC)CCC.[O-]C(=O)O
• Title of publication: Crystal structure of tetrapropylammonium hydrogen carbonate, C13H29NO3
• Authors of publication: Wang, Peizhi; Wang, Peiyu; Bai, Ming
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 5
• Pages of publication: 713 - 714
• a: 8.9493 ± 0.0003 Å
• b: 15.247 ± 0.0007 Å
• c: 11.3846 ± 0.0005 Å
• α: 90°
• β: 93.824 ± 0.003°
• γ: 90°
• Cell volume: 1549.97 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No