Information card for entry 1519526

Structure parameters

• Formula: C12 H19 Br N2 O
• Calculated formula: C12 H19 Br N2 O
• SMILES: [Br-].c1n(c2ccccc2[n+]1CCCC)C.O
• Title of publication: C12H19BrN2O
• Authors of publication: Butts, Craig; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 946
• a: 5.101 ± 0.0002 Å
• b: 18.7081 ± 0.0008 Å
• c: 13.7459 ± 0.0007 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 1311.68 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No