Information card for entry 7251321

Structure parameters

• Formula: C36 H30 Cl2 N2 O6
• Calculated formula: C36 H30 Cl2 N2 O6
• Title of publication: Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
• Authors of publication: George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 15.7987 ± 0.0002 Å
• b: 8.6606 ± 0.0001 Å
• c: 23.5163 ± 0.0003 Å
• α: 90°
• β: 92.823 ± 0.001°
• γ: 90°
• Cell volume: 3213.74 ± 0.07 ų
• Cell temperature: 370 ± 0.3 K
• Ambient diffraction temperature: 370 ± 0.3 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: 0.0509
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No