Information card for entry 7247294

Structure parameters

• Formula: C6 H7 Cl5 I N
• Calculated formula: C6 H7 Cl5 I N
• SMILES: [I](Cl)(Cl)(Cl)[Cl-].Clc1c[n+](ccc1)C
• Title of publication: Halogen bonding in chloroiodates(iii)
• Authors of publication: Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maxim N.; Novikov, Alexander S.; Sukhikh, Taisiya S.; Adonin, Sergey A.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 37
• Pages of publication: 5233 - 5237
• a: 8.2044 ± 0.0002 Å
• b: 9.6553 ± 0.0003 Å
• c: 8.2874 ± 0.0002 Å
• α: 90°
• β: 105.887 ± 0.001°
• γ: 90°
• Cell volume: 631.42 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.015
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No