Information card for entry 7123617

Structure parameters

• Formula: C24 H19 Cl2 N5 O2
• Calculated formula: C24 H19 Cl2 N5 O2
• Title of publication: Unique supramolecular complex of diclofenac: structural robustness, crystal-to-crystal solvent exchange, and mechanochemical synthesis
• Authors of publication: Zheng, Qixuan; Rood, Samantha L.; Unruh, Daniel K.; Hutchins, Kristin M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 29.7548 ± 0.001 Å
• b: 4.7613 ± 0.0001 Å
• c: 34.8524 ± 0.0007 Å
• α: 90°
• β: 94.22 ± 0.004°
• γ: 90°
• Cell volume: 4924.2 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No