Information card for entry 8000455

Structure parameters

• Formula: C18 H8 Mn N10 O
• Calculated formula: C18 H8 Mn N10 O
• Title of publication: A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.
• Authors of publication: Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 7960 - 7965
• a: 11.6485 ± 0.0006 Å
• b: 12.2688 ± 0.0005 Å
• c: 16.6697 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.32 ± 0.19 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n a m
• Hall space group symbol: -P 2c 2n
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.1372
• Weighted residual factors for significantly intense reflections: 0.3015
• Weighted residual factors for all reflections included in the refinement: 0.3036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No