Information card for entry 1519544

Structure parameters

• Formula: C27 H47 B F4 N2
• Calculated formula: C27 H47 B F4 N2
• SMILES: c12ccccc1[n+](cn2CCCCCCCCCC)CCCCCCCCCC.[B](F)(F)(F)[F-]
• Title of publication: C27H47BF4N2
• Authors of publication: Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 956
• a: 9.2775 ± 0.0002 Å
• b: 9.7893 ± 0.0002 Å
• c: 17.4185 ± 0.0005 Å
• α: 94.5935 ± 0.0011°
• β: 98.3266 ± 0.0012°
• γ: 115.026 ± 0.0012°
• Cell volume: 1400.58 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No