Information card for entry 4513010

Structure parameters

• Formula: C16 H6 F25 N3
• Calculated formula: C16 H6 F25 N3
• SMILES: C(C(C(C(C(C(CCn1cc(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)nn1)(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: 45.931 ± 0.003 Å
• b: 5.4147 ± 0.0004 Å
• c: 19.6834 ± 0.0016 Å
• α: 90°
• β: 108.222 ± 0.005°
• γ: 90°
• Cell volume: 4649.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No