Information card for entry 1519172

Structure parameters

• Formula: C11 H18 F6 N O4 P
• Calculated formula: C11 H18 F6 N O4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O(C(OC)c1[nH+]c(ccc1)C(OC)OC)C
• Title of publication: C22H36F12N2O8P2
• Authors of publication: Orrell, Keith G.; Hibbs, Dai E.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1996
• Pages of publication: 793
• a: 13.958 ± 0.003 Å
• b: 7.246 ± 0.0013 Å
• c: 32.562 ± 0.002 Å
• α: 90°
• β: 98.7 ± 0.02°
• γ: 90°
• Cell volume: 3255.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No