Information card for entry 1558633

Structure parameters

• Formula: C8 H17 N O3
• Calculated formula: C8 H17 N O3
• SMILES: [O-]C(=O)CCC.O1CC[NH2+]CC1
• Title of publication: The Crystal Engineering of Radiation-Sensitive Diacetylene Cocrystals and Salts
• Authors of publication: Hall, Amy V.; Yufit, Dimitrii S.; Apperley, D. C.; Senak, Larry; Musa, Osama; Hood, David K.; Steed, Jonathan W.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 20.0926 ± 0.0014 Å
• b: 8.0678 ± 0.0006 Å
• c: 11.6061 ± 0.0008 Å
• α: 90°
• β: 97.064 ± 0.003°
• γ: 90°
• Cell volume: 1867.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No