Information card for entry 4004064

Structure parameters

• Formula: C2 H4 N1.5 O1.5 P0.5
• Calculated formula: C2 H4 N1.5 O1.5 P0.5
• Title of publication: Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−
• Authors of publication: Zhang, Zi-Peng; Liu, Xin; Liu, Xiaomeng; Lu, Zhong-Wei; Sui, Xin; Zhen, Bo-Yu; Lin, Zheshuai; Chen, Ling; Wu, Li-Ming
• Journal of publication: Chemistry of Materials
• Year of publication: 2022
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 1976 - 1984
• a: 4.536 ± 0.0004 Å
• b: 17.4264 ± 0.0016 Å
• c: 4.7517 ± 0.0004 Å
• α: 90°
• β: 95.35 ± 0.004°
• γ: 90°
• Cell volume: 373.97 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No