Information card for entry 7245509

Structure parameters

• Common name: 1,5-pentanediamine 1,2-dicarboxybenzene?1,5-diaminopentane 1,2-phthalicacid
• Chemical name: 1,5-pentanediamine 1,2-phthalicacid
• Formula: C13 H22 N2 O5
• Calculated formula: C13 H22 N2 O5
• SMILES: [NH3+]CCCCC[NH3+].O=C([O-])c1c(C(=O)[O-])cccc1.O
• Title of publication: Discovering Crystal Forms of the Bio-based Nylon 5O Monomer 1,5-pentanediamine-O-phthalate: Insight into the Crystal Structures, Transformations and Stability
• Authors of publication: Li, Zihan; Fang, Xincao; Yang, Pengpeng; Li, Shushu; Wen, Qingshi; Zhuang, Wei; Wu, Jianglan; Zhu, Chenjie; Ying, Hanjie
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 9.6089 ± 0.0009 Å
• b: 8.0476 ± 0.0008 Å
• c: 19.0084 ± 0.0017 Å
• α: 90°
• β: 101.378 ± 0.003°
• γ: 90°
• Cell volume: 1441 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No