Information card for entry 1518564

Structure parameters

• Formula: C21 H14 Br N
• Calculated formula: C21 H14 Br N
• SMILES: Brc1ccc2nc(cc(c2c1)c1ccccc1)c1ccccc1
• Title of publication: An Aza-Diels‒Alder Route to Polyquinolines
• Authors of publication: Dibble, David J.; Umerani, Mehran J.; Mazaheripour, Amir; Park, Young S.; Ziller, Joseph W.; Gorodetsky, Alon A.
• Journal of publication: Macromolecules
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 557
• a: 7.6677 ± 0.001 Å
• b: 10.2755 ± 0.0013 Å
• c: 19.816 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.3 ± 0.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No