Information card for entry 7245263

Structure parameters

• Formula: C44 H46 N6 O4
• Calculated formula: C44 H46 N6 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: 9.092 ± 0.0001 Å
• b: 12.2035 ± 0.0002 Å
• c: 17.7698 ± 0.0003 Å
• α: 91.628 ± 0.001°
• β: 98.436 ± 0.001°
• γ: 103.488 ± 0.001°
• Cell volume: 1892.49 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No