Information card for entry 7129522

Structure parameters

• Formula: C4 H12 Cl3 Mn N O
• Calculated formula: C4 H12 Cl3 Mn N O
• Title of publication: Two-step nonlinear optical switch in a hydrogen-bonded perovskite-type crystal
• Authors of publication: Hua, Xiu-Ni; Zhang, Wan-Ying; Shi, Ping-Ping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.9332 ± 0.0009 Å
• b: 14.5412 ± 0.0011 Å
• c: 6.5977 ± 0.0006 Å
• α: 90°
• β: 95.019 ± 0.008°
• γ: 90°
• Cell volume: 949.32 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No