Information card for entry 4003545

Structure parameters

• Formula: C32 H44 Br10 F4 N4 Sb2
• Calculated formula: C32 H44 Br10 F4 N4 Sb2
• SMILES: [Sb]1(Br)(Br)(Br)(Br)[Br][Sb](Br)(Br)(Br)([Br]1)Br.[NH3+][C@H](C)c1ccc(F)cc1.[NH3+][C@@H](c1ccc(F)cc1)C.[NH3+][C@@H](c1ccc(F)cc1)C.[NH3+][C@@H](c1ccc(F)cc1)C
• 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: 12.3557 ± 0.0005 Å
• b: 13.4134 ± 0.0006 Å
• c: 14.4815 ± 0.0006 Å
• α: 90°
• β: 95.5638 ± 0.0013°
• γ: 90°
• Cell volume: 2388.74 ± 0.17 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: 0.0247
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No