Information card for entry 7244755

Structure parameters

• Formula: C22 H27 N2 O4 P
• Calculated formula: C22 H27 N2 O4 P
• 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: 10.9939 ± 0.0006 Å
• b: 16.8795 ± 0.0009 Å
• c: 11.7929 ± 0.0007 Å
• α: 90°
• β: 97.999 ± 0.001°
• γ: 90°
• Cell volume: 2167.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No