Information card for entry 4004063

Structure parameters

• Formula: C1.14 H1.43 N0.86
• Calculated formula: C1.14286 H1.42857 N0.857143
• 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: 10.906 ± 0.003 Å
• b: 5.7031 ± 0.0019 Å
• c: 15.132 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 941.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No