Information card for entry 4003544

Structure parameters

• Formula: C32 H44 F4 I10 N4 Sb2
• Calculated formula: C32 H44 F4 I10 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: 12.952 ± 0.0007 Å
• b: 14.343 ± 0.0007 Å
• c: 14.3389 ± 0.0007 Å
• α: 90°
• β: 94.966 ± 0.002°
• γ: 90°
• Cell volume: 2653.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0189
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No