Information card for entry 2108619

Structure parameters

• Formula: C13 H22 N2 O5
• Calculated formula: C13 H22 N2 O5
• SMILES: [NH3+]CCCCC[NH3+].O=C([O-])c1ccc(C(=O)[O-])cc1.O
• Title of publication: Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer
• Authors of publication: Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 9.8441 ± 0.0008 Å
• b: 10.8561 ± 0.0009 Å
• c: 13.5205 ± 0.0012 Å
• α: 90°
• β: 96.728 ± 0.002°
• γ: 90°
• Cell volume: 1435 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes