Information card for entry 2015525

Structure parameters

• Chemical name: benzamide–2,3,4,5,6-pentafluorobenzoic acid (2/1)
• Formula: C21 H15 F5 N2 O4
• Calculated formula: C21 H15 F5 N2 O4
• SMILES: OC(=O)c1c(c(c(c(c1F)F)F)F)F.O=C(N)c1ccccc1.O=C(N)c1ccccc1
• Title of publication: The 2:1 cocrystal of benzamide and pentafluorobenzoic acid
• Authors of publication: Wojciech Jankowski; Maria Gdaniec; Tadeusz Połoński
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o492 - o494
• a: 15.3195 ± 0.0005 Å
• b: 5.1799 ± 0.0003 Å
• c: 24.6053 ± 0.0008 Å
• α: 90°
• β: 90.784 ± 0.003°
• γ: 90°
• Cell volume: 1952.33 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes