Information card for entry 7241894

Structure parameters

• Chemical name: 1,5-pentanediamine-Isophthalate
• Formula: C13 H22 N2 O5
• Calculated formula: C13 H22 N2 O5
• SMILES: [NH3+]CCCCC[NH3+].[O-]C(=O)c1cc(C(=O)[O-])ccc1.O
• 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: 10.9462 ± 0.0009 Å
• b: 13.6297 ± 0.0011 Å
• c: 19.4386 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2900.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No