Information card for entry 7247293

Structure parameters

• Formula: C8 H12 Cl4 I N
• Calculated formula: C8 H12 Cl4 I N
• SMILES: [Cl-][I](Cl)(Cl)Cl.[n+]1(cc(cc(c1)C)C)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: 11.3598 ± 0.0015 Å
• b: 8.5116 ± 0.0011 Å
• c: 15.14 ± 0.002 Å
• α: 90°
• β: 110.486 ± 0.004°
• γ: 90°
• Cell volume: 1371.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No