Information card for entry 4319517

Structure parameters

• Formula: C26 H17 N3
• Calculated formula: C26 H17 N3
• SMILES: c1nc2ccccc2cc1C#C/C=C\C#Cc1cnc2ccccc2c1.N#CC
• Title of publication: The Contribution of Ligand Flexibility to Metal Center Geometry Modulated Thermal Cyclization of Conjugated Pyridine and Quinoline Metalloenediynes of Copper(I) and Copper(II)
• Authors of publication: Diwan S. Rawat; Pedro J. Benites; Christopher D. Incarvito; Arnold L. Rheingold; Jeffrey M. Zaleski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1846 - 1857
• a: 8.3605 ± 0.0007 Å
• b: 18.2233 ± 0.0015 Å
• c: 12.9522 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No