Information card for entry 7246723

Structure parameters

• Formula: C10 H10 Br2 I6 N2 Te
• Calculated formula: C10 H10 Br2 I6 N2 Te
• SMILES: [Te](I)(I)(I)(I)([I-])[I-].[nH+]1ccc(cc1)Br.[nH+]1ccc(Br)cc1
• Title of publication: Bandgap modification in 0D tellurium iodide perovskite derivatives via incorporation of polyiodide species
• Authors of publication: Walusiak, Benjamin W.; Raghavan, Adharsh; Cahill, Christopher L.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 13477 - 13492
• a: 12.1949 ± 0.0006 Å
• b: 14.1651 ± 0.0007 Å
• c: 14.3164 ± 0.0007 Å
• α: 90°
• β: 110.829 ± 0.002°
• γ: 90°
• Cell volume: 2311.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No