Information card for entry 4513009

Structure parameters

• Formula: C8 H3 F13 O2
• Calculated formula: C8 H3 F13 O2
• SMILES: C(C(C(C(C(C(CC(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Title of publication: Further Evidence on the Importance of Fluorous‒Fluorous Interactions in Supramolecular Chemistry: A Combined Structural and Computational Study
• Authors of publication: Omorodion, Harrison; Twamley, Brendan; Platts, James A.; Baker, Robert J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2835
• a: 5.122 ± 0.001 Å
• b: 6.1827 ± 0.0012 Å
• c: 18.005 ± 0.004 Å
• α: 88.91 ± 0.03°
• β: 87.15 ± 0.03°
• γ: 80.56 ± 0.03°
• Cell volume: 561.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No