Information card for entry 7251322

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: 15.727 ± 0.0001 Å
• b: 8.6245 ± 0.0001 Å
• c: 23.4866 ± 0.0002 Å
• α: 90°
• β: 92.696 ± 0.001°
• γ: 90°
• Cell volume: 3182.14 ± 0.05 ų
• Cell temperature: 330.1 ± 0.2 K
• Ambient diffraction temperature: 330.1 ± 0.2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No