Information card for entry 7052898

Structure parameters

• Formula: C7 H5 Cl F5 N
• Calculated formula: C7 H5 Cl F5 N
• SMILES: [Cl-].Fc1c(C[NH3+])c(F)c(F)c(F)c1F
• Title of publication: Controlling the position of anions relative to a pentafluorophenyl group
• Authors of publication: Giese, Michael; Albrecht, Markus; Wiemer, Katharina; Valkonen, Arto; Rissanen, Kari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1368
• a: 12.1722 ± 0.0007 Å
• b: 6.1586 ± 0.0003 Å
• c: 12.0356 ± 0.0006 Å
• α: 90°
• β: 90.762 ± 0.003°
• γ: 90°
• Cell volume: 902.15 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No