Information card for entry 4021442

Structure parameters

• Formula: C22 H16 Br N3
• Calculated formula: C22 H15 Br N3
• SMILES: Brc1ccc(c2cc(nc(c3nccc(c3)C)c2)c2ncccc2)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: 15.4467 ± 0.0018 Å
• b: 11.1272 ± 0.0013 Å
• c: 10.5033 ± 0.0013 Å
• α: 90°
• β: 94.085 ± 0.002°
• γ: 90°
• Cell volume: 1800.7 ± 0.4 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: 0.0571
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No