Information card for entry 7245259

Structure parameters

• Formula: C49 H49 N5 O4
• Calculated formula: C49 H49 N5 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: 21.6173 ± 0.0004 Å
• b: 9.16 ± 0.0001 Å
• c: 22.6182 ± 0.0003 Å
• α: 90°
• β: 115.863 ± 0.002°
• γ: 90°
• Cell volume: 4030.14 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No