Information card for entry 4003548

Structure parameters

• Formula: C32 H44 Cl10 F4 N4 Sb2
• Calculated formula: C32 H44 Cl10 F4 N4 Sb2
• Title of publication: Band Gap-Tunable, Chiral Hybrid Metal Halides Displaying Second-Harmonic Generation
• Authors of publication: Dehnhardt, Natalie; Axt, Marleen; Zimmermann, Jonas; Yang, Meng; Mette, Gerson; Heine, Johanna
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 11.8394 ± 0.0007 Å
• b: 12.8214 ± 0.0007 Å
• c: 14.8843 ± 0.0009 Å
• α: 90°
• β: 95.0706 ± 0.0019°
• γ: 90°
• Cell volume: 2250.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No