Information card for entry 7248598

Structure parameters

• Formula: C7 H12 I3 N2 O0.5
• Calculated formula: C7 H12 I3 N2 O0.5
• Title of publication: Molecular self-assembly of 1D linear and 2D T-shape polyiodide arrangements in two organic ammonium triiodide salts: supramolecular structures and density functional theory-based optical properties
• Authors of publication: Hamdouni, Monia; Hrizi, Chakib; Esghaier, Mohsen Ouled Mohamed; Knorr, Michael; Strohmann, Carsten; Chaabouni, Slaheddine
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 2723 - 2736
• a: 16.9466 ± 0.0012 Å
• b: 6.0287 ± 0.0004 Å
• c: 13.6214 ± 0.0011 Å
• α: 90°
• β: 97.621 ± 0.004°
• γ: 90°
• Cell volume: 1379.35 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No