Information card for entry 4025203

Structure parameters

• Formula: C11 H10 N2
• Calculated formula: C11 H10 N2
• SMILES: n1cn(c2c1cc(c(c2)C)C)C#C
• Title of publication: Cu-Catalyzed N-Alkynylation of Imidazoles, Benzimidazoles, Indazoles, and Pyrazoles Using PEG as Solvent Medium
• Authors of publication: Glenn A. Burley; David L. Davies; Gerry A. Griffith; Michael Lee; Kuldip Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 980 - 983
• a: 7.591 ± 0.002 Å
• b: 7.82 ± 0.002 Å
• c: 8.966 ± 0.003 Å
• α: 98.326 ± 0.004°
• β: 101.303 ± 0.004°
• γ: 116.283 ± 0.004°
• Cell volume: 451.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No