Information card for entry 7245289

Structure parameters

• Chemical name: C6H12N2O4P
• Formula: C6 H11 N2 O4 P
• Calculated formula: C6 H11 N2 O4 P
• SMILES: P(=O)([O-])(O)O.[NH3+]Cc1ncccc1
• Title of publication: A novel 2-(Aminomethyl)pyridineH2PO4 crystal with second-order nonlinear optical performance
• Authors of publication: Wang, Duanliang; Sun, Defu; Zhang, Shoubao; Leng, Jiancai; Hou, Ruoxian; Chen, Hanzhang; Sun, Jie; Dang, Yangyang; Shen, Chuan-Ying
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.313 ± 0.002 Å
• b: 6.9761 ± 0.001 Å
• c: 7.9052 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 899.6 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No