Information card for entry 7244757

Structure parameters

• Formula: C53 H81 N2 O13 P3
• Calculated formula: C53 H81 N2 O13 P3
• Title of publication: Supramolecular aggregation in sterically encumbered monoarylphosphates and their H-bonded adducts: Multigram synthesis of elusive 2,6-di-tert-butylphenyl phosphate
• Authors of publication: Prapakaran, T.; Kuppuswamy, Subramaniam; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.4795 ± 0.0003 Å
• b: 12.8571 ± 0.0004 Å
• c: 21.1268 ± 0.0004 Å
• α: 83.418 ± 0.002°
• β: 76.743 ± 0.002°
• γ: 83.11 ± 0.003°
• Cell volume: 2739.47 ± 0.13 ų
• Cell temperature: 103 ± 4 K
• Ambient diffraction temperature: 103 ± 4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No