Information card for entry 2244072

Structure parameters

• Chemical name: 1,2,3,4-Tetrachloro-5,6-diiodobenzene–\ 4-[2,4-diphenyl-3-(pyridin-4-yl)cyclobutyl]pyridine (1/1)
• Formula: C32 H22 Cl4 I2 N2
• Calculated formula: C32 H22 Cl4 I2 N2
• SMILES: Ic1c(I)c(Cl)c(Cl)c(Cl)c1Cl.n1ccc(cc1)C1C(c2ccccc2)C(c2ccncc2)C1c1ccccc1
• Title of publication: Halogen-bonded zigzag molecular network based upon 1,2-diiodoperchlorobenzene and the photoproduct <i>rctt</i>-1,3-bis(pyridin-4-yl)-2,4-diphenylcyclobutane
• Authors of publication: Dunning, Taylor J.; Bosch, Eric; Groeneman, Ryan H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 9.6519 ± 0.0006 Å
• b: 28.312 ± 0.0016 Å
• c: 11.1909 ± 0.0006 Å
• α: 90°
• β: 92.154 ± 0.001°
• γ: 90°
• Cell volume: 3055.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes