Information card for entry 7248597

Structure parameters

• Formula: C8 H20 I3 N
• Calculated formula: C8 H20 I3 N
• 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
• a: 14.5312 ± 0.0006 Å
• b: 13.8795 ± 0.0005 Å
• c: 15.1632 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3058.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No