Information card for entry 7246719

Structure parameters

• Formula: C5 H7 Cl I3 N O
• Calculated formula: C5 H7 Cl I3 N O
• SMILES: I[I-]I.O.Clc1cc[nH+]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: 7.0961 ± 0.0003 Å
• b: 7.8772 ± 0.0003 Å
• c: 11.4958 ± 0.0005 Å
• α: 95.461 ± 0.002°
• β: 99.379 ± 0.002°
• γ: 107.782 ± 0.002°
• Cell volume: 596.48 ± 0.04 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: 0.0479
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No