Information card for entry 7200727

Structure parameters

• Formula: C11 H4 F4 O2
• Calculated formula: C11 H4 F4 O2
• SMILES: c1c(ccc2c(c(c(c(c12)F)F)F)F)C(=O)O
• Title of publication: Competition between hydrogen bonding and arene‒perfluoroarene stacking. X-Ray diffraction and molecular simulation on 5,6,7,8-tetrafluoro-2-naphthoic acid and 5,6,7,8-tetrafluoro-2-naphthamide crystals
• Authors of publication: Cozzi, Franco; Bacchi, Sergio; Filippini, Giuseppe; Pilati, Tullio; Gavezzotti, Angelo
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1122
• a: 4.943 ± 0.002 Å
• b: 5.902 ± 0.002 Å
• c: 30.706 ± 0.012 Å
• α: 90°
• β: 90.88 ± 0.01°
• γ: 90°
• Cell volume: 895.7 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No