Information card for entry 7132902

Structure parameters

• Formula: C25 H14 N2
• Calculated formula: C25 H14 N2
• SMILES: c12ccc(c3cnc4cc5c(c(c2)n4c13)cccc5)C#Cc1ccccc1
• Title of publication: Synthesis of two nitrogen-containing polyaromatic compounds through gold catalysis/DBU-promoted cyclizations.
• Authors of publication: Sadaphal, Vikas Ashokrao; Wu, Tien-Lin; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4294 - 4297
• a: 5.7818 ± 0.0001 Å
• b: 12.8402 ± 0.0003 Å
• c: 21.6872 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.05 ± 0.06 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No