Information card for entry 7132900

Structure parameters

• Formula: C17 H10 N2
• Calculated formula: C17 H10 N2
• SMILES: c12c3c(cc4ncc5cccc(c5n24)c1)cccc3
• 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: 4.5044 ± 0.0001 Å
• b: 12.6636 ± 0.0005 Å
• c: 19.6473 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1120.72 ± 0.07 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: 0.0594
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No