Information card for entry 4003549

Structure parameters

• Formula: C32 H44 Bi2 F4 I10 N4
• Calculated formula: C32 H44 Bi2 F4 I10 N4
• SMILES: [Bi]1([I][Bi](I)(I)([I]1)(I)I)(I)(I)(I)I.Fc1ccc(cc1)[C@H]([NH3+])C.Fc1ccc(cc1)[C@H]([NH3+])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: 12.9207 ± 0.0005 Å
• b: 14.6156 ± 0.0005 Å
• c: 14.2779 ± 0.0005 Å
• α: 90°
• β: 94.3351 ± 0.0014°
• γ: 90°
• Cell volume: 2688.58 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.0396
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No