Information card for entry 1519579

Structure parameters

• Formula: C25 H44 Br N2 O0.5
• Calculated formula: C25 H44 Br N2 O0.5
• SMILES: [Br-].O.n1(c[n+](c2c1cccc2)CCCCCCCCC)CCCCCCCCC
• Title of publication: C25H44BrN2O0.50
• Authors of publication: Butts, Craig; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 960
• a: 17.5547 ± 0.001 Å
• b: 8.8674 ± 0.0006 Å
• c: 17.7449 ± 0.0012 Å
• α: 90°
• β: 110.858 ± 0.002°
• γ: 90°
• Cell volume: 2581.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No