Information card for entry 7158705

Structure parameters

• Formula: C27 H22 N2
• Calculated formula: C27 H22 N2
• Title of publication: Nickel-catalyzed [2 + 2 + 2] benzannulation of alkynes: a new route to the synthesis of highly substituted naphthalenes
• Authors of publication: Thavaselvan, Sampath; Parthasarathy, Kanniyappan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.0767 ± 0.0004 Å
• b: 7.789 ± 0.0002 Å
• c: 22.3524 ± 0.0006 Å
• α: 90°
• β: 101.996 ± 0.001°
• γ: 90°
• Cell volume: 2056.67 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No