Information card for entry 7122383

Structure parameters

• Formula: C70 H67 O6 P
• Calculated formula: C70 H67 O6 P
• Title of publication: Neutral and anionic phosphate-diesters as molecular templates for the encapsulation of a water dimer.
• Authors of publication: Gupta, Vivek; Santra, Biswajit; Mandal, Debdeep; Das, Shubhajit; Narayanan, Ramakirushnan Suriya; Kalita, Pankaj; Rao, D. Krishna; Schulzke, Carola; Pati, Swapan K.; Chandrasekhar, Vadapalli; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 84
• Pages of publication: 11913 - 11916
• a: 10.6501 ± 0.0003 Å
• b: 37.3357 ± 0.0007 Å
• c: 14.6867 ± 0.0003 Å
• α: 90°
• β: 97.195 ± 0.002°
• γ: 90°
• Cell volume: 5793.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No