Information card for entry 7153911

Structure parameters

• Formula: C28 H24 Br N4
• Calculated formula: C28 H24 Br N4
• SMILES: [Br-].[nH]1c(c2ccccc2)c([n+]2ccn(c2)Cc2ccccc2)c(c2ccccc2)c1.N#CC
• Title of publication: A simple approach to pyrrolylimidazole derivatives by azirine ring expansion with imidazolium ylides.
• Authors of publication: Khlebnikov, Alexander F.; Tomashenko, Olesya A.; Funt, Liya D.; Novikov, Mikhail S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 34
• Pages of publication: 6598 - 6609
• a: 9.1221 ± 0.0002 Å
• b: 10.9612 ± 0.0003 Å
• c: 12.8679 ± 0.0003 Å
• α: 71.798 ± 0.002°
• β: 79.244 ± 0.002°
• γ: 88.953 ± 0.002°
• Cell volume: 1199.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No