Information card for entry 7245267

Structure parameters

• Formula: C68 H68 N8 O4
• Calculated formula: C68 H68 N8 O4
• Title of publication: Ternary and quaternary cocrystals of 2,7-dihydroxynaphthalene: systematic design with a large synthon module
• Authors of publication: Ahsan, Mollah Rohan; Mukherjee, Arijit
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.1268 ± 0.0002 Å
• b: 13.029 ± 0.0002 Å
• c: 18.1703 ± 0.0002 Å
• α: 84.497 ± 0.001°
• β: 76.103 ± 0.001°
• γ: 89.967 ± 0.001°
• Cell volume: 2773.28 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No