Information card for entry 7241895

Structure parameters

• Common name: 1,5-diaminopentane-Isophthalate
• Chemical name: 1,5-pentanediamine-Isophthalate
• Formula: C13 H20 N2 O4
• Calculated formula: C13 H20 N2 O4
• SMILES: [NH3+]CCCCC[NH3+].[O-]C(=O)c1cc(C(=O)[O-])ccc1
• Title of publication: Monohydrate and anhydrate of nylon 5I monomer 1,5-pentanediamine–isophthalate
• Authors of publication: Li, Zihan; Xu, Mengjie; Liu, Haodong; Wen, Qingshi; Fu, Jinqiu; Zhuang, Wei; Yang, Pengpeng; Wu, Jinglan; Ying, Hanjie
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 73
• Pages of publication: 44774 - 44784
• a: 13.4758 ± 0.0012 Å
• b: 11.6629 ± 0.0011 Å
• c: 18.8817 ± 0.0016 Å
• α: 90°
• β: 103.974 ± 0.004°
• γ: 90°
• Cell volume: 2879.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No