Information card for entry 4023137

Structure parameters

• Formula: C23 H18 N2
• Calculated formula: C23 H18 N2
• SMILES: n1c(c2ccccc2)ccc(c1c1ncccc1)c1ccc(cc1)C
• Title of publication: A Rational Protocol for the Synthesis of Arylated Bipyridine Ligands via a Cycloaddition Pathway
• Authors of publication: Stéphane Diring; Pascal Retailleau; Raymond Ziessel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10181 - 10193
• a: 9.704 ± 0.005 Å
• b: 10.628 ± 0.005 Å
• c: 18.515 ± 0.005 Å
• α: 104.398 ± 0.005°
• β: 99.597 ± 0.005°
• γ: 101.921 ± 0.005°
• Cell volume: 1761.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No