Information card for entry 7246721

Structure parameters

• Formula: C5 H7 I4 N O
• Calculated formula: C5 H7 I4 N O
• SMILES: [nH+]1ccc(I)cc1.O.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: 22.8618 ± 0.0008 Å
• b: 7.1336 ± 0.0002 Å
• c: 15.7192 ± 0.0006 Å
• α: 90°
• β: 103.22 ± 0.001°
• γ: 90°
• Cell volume: 2495.66 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No