Information card for entry 7127072

Structure parameters

• Formula: C54 H34 Cl2 N4
• Calculated formula: C54 H34 Cl2 N4
• SMILES: c1(cc2c(cc1)nc1c3c(c(c(c4ccccc4)n21)c1ccccc1)cc(cc3)Cl)N(c1ccccc1)c1c2ccc(cc2c(c(c2ccccc2)n1)c1ccccc1)Cl
• 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: 13.3538 ± 0.001 Å
• b: 10.7542 ± 0.001 Å
• c: 15.7395 ± 0.0012 Å
• α: 90°
• β: 96.853 ± 0.007°
• γ: 90°
• Cell volume: 2244.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No