Information card for entry 1577319

Structure parameters

• Formula: C4 H2 Cd N2 O2
• Calculated formula: C4 H2 Cd N2 O2
• Title of publication: Breaking the SHG-Stability Trade-off in UV Nonlinear Optical Materials by Polar-Layer-Dense-Locking
• Authors of publication: Qian, Jiaqi; Wang, Yunjie; Ding, Jiafu; Su, Xin; Wu, Qi
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 6.9584 ± 0.0006 Å
• b: 10.2697 ± 0.0009 Å
• c: 6.828 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 487.93 ± 0.07 ų
• Cell temperature: 304 K
• Ambient diffraction temperature: 304 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No