Information card for entry 1519528

Structure parameters

• Formula: C20 H33 Br N2 O
• Calculated formula: C20 H33 Br N2 O
• SMILES: [Br-].O.n1(C)c[n+](c2c1cccc2)CCCCCCCCCCCC
• Title of publication: C20H33BrN2O
• Authors of publication: Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 998
• a: 16.6539 ± 0.0004 Å
• b: 8.8554 ± 0.0002 Å
• c: 56.7289 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8366.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1488
• 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