Information card for entry 1519575

Structure parameters

• Formula: C19 H33 Br N2 O
• Calculated formula: C19 H33 Br N2 O
• SMILES: [Br-].n1(CCCCCC)c[n+](c2c1cccc2)CCCCCC.O
• Title of publication: C19H33BrN2O
• 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: 948
• a: 8.8931 ± 0.0003 Å
• b: 9.0266 ± 0.0002 Å
• c: 13.6881 ± 0.0006 Å
• α: 72.225 ± 0.002°
• β: 77.2341 ± 0.0018°
• γ: 77.122 ± 0.002°
• Cell volume: 1006.1 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No