Information card for entry 4021439

Structure parameters

• Formula: C26 H19 Br Cl3 N3 O4
• Calculated formula: C26 H19 Br Cl3 N3 O4
• SMILES: Brc1ccc(c2cc(nc(c2)c2nccc(c2)C(=O)OC)c2nccc(c2)C(=O)OC)cc1.ClC(Cl)Cl
• 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: 9.1772 ± 0.001 Å
• b: 39.584 ± 0.004 Å
• c: 7.1107 ± 0.0008 Å
• α: 90°
• β: 92.663 ± 0.002°
• γ: 90°
• Cell volume: 2580.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No