Information card for entry 7212686

Structure parameters

• Formula: C13 H8 Br2 F5 N
• Calculated formula: C13 H8 Br2 F5 N
• SMILES: Brc1ccc([NH2+]Cc2c(F)c(F)c(F)c(F)c2F)cc1.[Br-]
• 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: 7.778 ± 0.0001 Å
• b: 24.2111 ± 0.0005 Å
• c: 7.792 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.34 ± 0.04 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No