Information card for entry 2312076

Structure parameters

• Common name: 1,3-Diiodoperchlorobenzene–<i>rtct</i>-1,2,3,4-tetrakis(pyridin-4-yl)cyclobutane
• Chemical name: 1,3-Diiodo-2,4,5,6-tetrachlorobenzene–<i>rtct</i>-1,2,3,4-tetrakis(pyridin-4-yl)cyclobutane
• Formula: C30 H20 Cl4 I2 N4
• Calculated formula: C30 H20 Cl4 I2 N4
• Title of publication: Halogen-bonded co-crystal containing 1,3-di-iodo-perchloro-benzene and the photoproduct <i>rtct</i>-tetra-kis-(pyridin-4-yl)cyclo-butane resulting in a zigzag topology.
• Authors of publication: Bosch, Eric; Unruh, Daniel K.; Santana, Carlos L.; Groeneman, Ryan H.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 212 - 215
• a: 10.0779 ± 0.0001 Å
• b: 31.1307 ± 0.0003 Å
• c: 9.336 ± 0.0001 Å
• α: 90°
• β: 90.986 ± 0.001°
• γ: 90°
• Cell volume: 2928.57 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0446
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes