Information card for entry 2226335

Structure parameters

• Chemical name: 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid
• Formula: C17 H10 F6 O4
• Calculated formula: C17 H10 F6 O4
• SMILES: C(=O)(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(=O)O)O
• Title of publication: 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid
• Authors of publication: Tang, Long; Wu, Ya-Pan; Fu, Feng; Zhang, Zhu-Lian; Zheng, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1390
• a: 7.7523 ± 0.0016 Å
• b: 13.381 ± 0.003 Å
• c: 16.134 ± 0.003 Å
• α: 90°
• β: 102.294 ± 0.004°
• γ: 90°
• Cell volume: 1635.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1048
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes