Information card for entry 1519576

Structure parameters

• Formula: C29 H53 Br N2 O
• Calculated formula: C29 H53 Br N2 O
• SMILES: CCCCCCCCCCCn1c[n+](c2c1cccc2)CCCCCCCCCCC.[Br-].O
• Title of publication: C29H53BrN2O
• 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: 949
• a: 8.8185 ± 0.0002 Å
• b: 9.1331 ± 0.0002 Å
• c: 19.1308 ± 0.0004 Å
• α: 84.397 ± 0.001°
• β: 79.078 ± 0.001°
• γ: 77.729 ± 0.001°
• Cell volume: 1475.68 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No