Information card for entry 4021437

Structure parameters

• Formula: C16 H12 Br N O3
• Calculated formula: C16 H12 Br N O3
• SMILES: Brc1ccc(cc1)/C=C/C(=O)c1nccc(c1)C(=O)OC
• 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: 6.985 ± 0.007 Å
• b: 23 ± 0.02 Å
• c: 9.252 ± 0.009 Å
• α: 90°
• β: 108.404 ± 0.014°
• γ: 90°
• Cell volume: 1411 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No