Information card for entry 4021344

Structure parameters

• Formula: C11 H16 F6 O4
• Calculated formula: C11 H16 F6 O4
• SMILES: FC(F)(F)C(O)(C[C@@H]1[C@@H]2[C@H](O)[C@@H](O)[C@H](C1)C2)C(F)(F)F.O.FC(F)(F)C(O)(C[C@H]1[C@H]2[C@@H](O)[C@H](O)[C@@H](C1)C2)C(F)(F)F.O
• Title of publication: Synthesis and Characterization of Norbornanediol Isomers and Their Fluorinated Analogues
• Authors of publication: Scott M. Grayson; Brian K. Long; Shiro Kusomoto; Brian P. Osborn; Ryan P. Callahan; Charles R. Chambers; C. Grant Willson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 341 - 344
• a: 6.7177 ± 0.0002 Å
• b: 23.6978 ± 0.0006 Å
• c: 8.5574 ± 0.0002 Å
• α: 90°
• β: 96.05 ± 0.002°
• γ: 90°
• Cell volume: 1354.71 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No