Information card for entry 1565715

Structure parameters

• Formula: C31 H20 N2
• Calculated formula: C31 H20 N2
• SMILES: N#Cc1ccc(cc1)c1n(c2cc(cc3c2cccc3)c2ccccc2)c2ccccc2c1
• Title of publication: Cu(i) catalysis for selective condensation/bicycloaromatization of two different arylalkynes: direct and general construction of functionalized C-N axial biaryl compounds.
• Authors of publication: Shang, Qian; Tang, Haifang; Liu, Yongping; Yin, MingMing; Su, Lebin; Xie, Shimin; Liu, Lixin; Yang, Wen; Chen, Yi; Dong, Jianyu; Zhou, Yongbo; Yin, Shuang-Feng
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 263 - 273
• a: 18.4424 ± 0.0011 Å
• b: 17.3145 ± 0.0011 Å
• c: 7.318 ± 0.0005 Å
• α: 90°
• β: 93.009 ± 0.002°
• γ: 90°
• Cell volume: 2333.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No