Information card for entry 7200730

Structure parameters

• Formula: C11 H5 F4 N O
• Calculated formula: C11 H5 F4 N O
• SMILES: Fc1c2ccc(cc2c(F)c(F)c1F)C(=O)N
• 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: 4.9386 ± 0.0014 Å
• b: 7.25 ± 0.002 Å
• c: 13.21 ± 0.004 Å
• α: 97.63 ± 0.01°
• β: 96.44 ± 0.01°
• γ: 100.47 ± 0.01°
• Cell volume: 456.5 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No