Information card for entry 1573968

Structure parameters

• Formula: C15 H12 N2
• Calculated formula: C15 H12 N2
• SMILES: n1(nc(c2ccccc2)cc1)c1ccccc1
• Title of publication: Are activation barriers of 50-70 kcal mol^-1 accessible for transformations in organic synthesis in solution?
• Authors of publication: Shaydullin, Ruslan R.; Galushko, Alexey S.; Ilyushenkova, Valentina V.; Vlasova, Yulia S.; Ananikov, Valentine P.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5289 - 5298
• a: 5.5513 ± 0.0001 Å
• b: 9.0805 ± 0.0001 Å
• c: 22.6176 ± 0.0003 Å
• α: 90°
• β: 93.832 ± 0.001°
• γ: 90°
• Cell volume: 1137.57 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No