Information card for entry 4021441

Structure parameters

• Formula: C23 H16 Br N3 O2
• Calculated formula: C23 H16 Br N3 O2
• SMILES: Brc1ccc(c2cc(nc(c2)c2ncccc2)c2nccc(c2)C(=O)OC)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: 17.428 ± 0.002 Å
• b: 5.5538 ± 0.0007 Å
• c: 19.492 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1886.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0878
• 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