Information card for entry 2300494

Structure parameters

• Formula: C16 H13 Br2 N
• Calculated formula: C16 H13 Br2 N
• SMILES: BrCc1c2nc3c(CBr)cccc3c(c2ccc1)C
• Title of publication: Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
• Authors of publication: Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 1
• a: 9.599 ± 0.002 Å
• b: 8.378 ± 0.002 Å
• c: 17.194 ± 0.003 Å
• α: 90°
• β: 97.32 ± 0.02°
• γ: 90°
• Cell volume: 1371.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0211
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No