Information card for entry 7213493

Structure parameters

• Formula: C40 H30 N2
• Calculated formula: C40 H30 N2
• SMILES: n1(Cc2ccccc2)c(nc(c1c1ccccc1c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1
• Title of publication: A novel synthesis of imidazoles via the cycloaddition of nitrile ylides to their imidoyl chloride precursors
• Authors of publication: Groundwater, Paul W.; Garnett, Ian; Morton, Andrew J.; Sharif, Toqir; Coles, Simon J.; Hursthouse, Michael B.; Nyerges, Miklos; Anderson, Rosaleen J.; Bendell, David; McKillop, Alexander; Zhang, Weimin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 21
• Pages of publication: 2781
• a: 10.257 ± 0.002 Å
• b: 28.375 ± 0.005 Å
• c: 10.59 ± 0.002 Å
• α: 90°
• β: 112.21 ± 0.03°
• γ: 90°
• Cell volume: 2853.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No