Information card for entry 7212685

Structure parameters

• Formula: C13 H8 Br Cl F5 N
• Calculated formula: C13 H8 Br Cl F5 N
• SMILES: Brc1ccc([NH2+]Cc2c(F)c(F)c(F)c(F)c2F)cc1.[Cl-]
• Title of publication: Weak non-covalent interactions control the relative molecular orientation in the crystals of N-pentafluorobenzyl aniline derivatives
• Authors of publication: Albrecht, Markus; Müller, Michael; Valkonen, Arto; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3698
• a: 14.1734 ± 0.0003 Å
• b: 7.3775 ± 0.0002 Å
• c: 14.4255 ± 0.0003 Å
• α: 90°
• β: 112.497 ± 0.002°
• γ: 90°
• Cell volume: 1393.6 ± 0.06 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No