Information card for entry 7127077

Structure parameters

• Formula: C56 H37 F3 N4
• Calculated formula: C56 H37 F3 N4
• SMILES: Cc1cc2c(cc1)c1n(c(c2c2ccccc2)c2ccccc2)c2c(ccc(c2)N(c2ccccc2)c2c3c(c(c(c4ccccc4)n2)c2ccccc2)cc(cc3)C(F)(F)F)n1
• Title of publication: Rhodium-catalyzed multiple C-H activation/highly <i>meta</i>-selective C-H amination between amidines and alkynes.
• Authors of publication: Xu, Fen; Song, Yuan-Yuan; Zhu, Wen-Jing; Liu, Chun-Sen; Lu, Ya-Zhou; Du, Miao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 76
• Pages of publication: 11227 - 11230
• a: 15.7038 ± 0.0003 Å
• b: 10.8165 ± 0.0002 Å
• c: 28.0637 ± 0.0006 Å
• α: 90°
• β: 90.879 ± 0.002°
• γ: 90°
• Cell volume: 4766.34 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2846
• Weighted residual factors for all reflections included in the refinement: 0.3053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No