Information card for entry 7246722

Structure parameters

• Formula: C15 H15 Cl3 I9 N3 Te
• Calculated formula: C15 H15 Cl3 I9 N3 Te
• SMILES: I[Te](I)(I)(I)([I-])[I-].Clc1cc[nH+]cc1.[nH+]1ccc(Cl)cc1.[nH+]1ccc(Cl)cc1.I[I-]I
• 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: 8.9408 ± 0.0003 Å
• b: 9.9568 ± 0.0004 Å
• c: 19.7612 ± 0.0008 Å
• α: 103.006 ± 0.001°
• β: 96.657 ± 0.001°
• γ: 90.281 ± 0.001°
• Cell volume: 1701.62 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No