Information card for entry 7252048

Structure parameters

• Formula: C4 H9 Cl2 Cu N O2 S
• Calculated formula: C4 H8 Cl2 Cu N O2 S
• Title of publication: Second-harmonic generation in two hybrid organic—inorganic metal chlorides based on L-thioproline ligand
• Authors of publication: Wang, Yingjie; Qian, Peiqi; Wen, Xuemei; Zeng, Hongmei; Zou, Guohong; Lin, Zhien
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 6.6662 ± 0.0003 Å
• b: 6.432 ± 0.0003 Å
• c: 10.4793 ± 0.0006 Å
• α: 90°
• β: 97.209 ± 0.002°
• γ: 90°
• Cell volume: 445.77 ± 0.04 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No