Information card for entry 7245510

Structure parameters

• Common name: 1,5-Diaminopentane 1,2-phthalicacid?1,5-Pentanediamineacidephtalique
• Chemical name: 1,5-Pentanediamine1,2-phthalicacid
• Formula: C21 H26 N2 O8
• Calculated formula: C21 H26 N2 O8
• SMILES: [NH3+]CCCCC[NH3+].[O-]C(=O)c1c(C(=O)O)cccc1.O=C([O-])c1c(C(=O)O)cccc1
• 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: 11.3309 ± 0.0009 Å
• b: 12.4114 ± 0.0011 Å
• c: 14.7248 ± 0.0012 Å
• α: 90°
• β: 90.451 ± 0.002°
• γ: 90°
• Cell volume: 2070.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No