Information card for entry 4021440

Structure parameters

• Formula: C23 H18 Br N3
• Calculated formula: C23 H18 Br N3
• SMILES: Brc1ccc(c2cc(nc(c2)c2nccc(c2)C)c2nccc(c2)C)cc1
• Title of publication: Synthesis and Single-Crystal X-ray Characterization of 4,4' '-Functionalized 4'-(4-Bromophenyl)-2,2':6',2' '-terpyridines
• Authors of publication: Ibrahim Eryazici; Charles N. Moorefield; Semih Durmus; George R. Newkome
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1009 - 1014
• a: 15.625 ± 0.013 Å
• b: 11.062 ± 0.009 Å
• c: 10.915 ± 0.009 Å
• α: 90°
• β: 96.137 ± 0.013°
• γ: 90°
• Cell volume: 1876 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No