Information card for entry 4021438

Structure parameters

• Formula: C15 H9 Br N2 O
• Calculated formula: C15 H9 Br N2 O
• SMILES: Brc1ccc(cc1)/C=C/C(=O)c1nccc(c1)C#N
• 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: 6.1683 ± 0.0009 Å
• b: 8.3056 ± 0.0012 Å
• c: 12.5311 ± 0.0017 Å
• α: 88.535 ± 0.002°
• β: 78.534 ± 0.002°
• γ: 87.202 ± 0.002°
• Cell volume: 628.34 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No