Information card for entry 7244754

Structure parameters

• Formula: C14 H23 O4 P
• Calculated formula: C14 H23 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: 6.3227 ± 0.0005 Å
• b: 13.3902 ± 0.0008 Å
• c: 18.0051 ± 0.0008 Å
• α: 90°
• β: 96.575 ± 0.005°
• γ: 90°
• Cell volume: 1514.33 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1074
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No