Information card for entry 4121280

Structure parameters

• Formula: C Cs F O3 Pb
• Calculated formula: C Cs F O3 Pb
• SMILES: C(=O)([O-])[O-].[F-].[Cs+].[Pb+2]
• Title of publication: CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p-π Interaction
• Authors of publication: Guohong Zou; Ling Huang; Ning Ye; Chensheng Lin; Wendan Cheng; Hui Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18560 - 18566
• a: 5.3888 ± 0.0008 Å
• b: 5.3888 ± 0.0008 Å
• c: 5.1071 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 128.44 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 187
• Hermann-Mauguin space group symbol: P -6 m 2
• Hall space group symbol: P -6 2
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No