Information card for entry 7127071

Structure parameters

• Formula: C54 H36 N4
• Calculated formula: C54 H36 N4
• SMILES: c12c3ccccc3c(c3ccccc3)c(c3ccccc3)n1c1c(ccc(c1)N(c1ccccc1)c1c3ccccc3c(c3ccccc3)c(c3ccccc3)n1)n2
• 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: 13.1152 ± 0.0019 Å
• b: 9.7918 ± 0.001 Å
• c: 33.822 ± 0.004 Å
• α: 90°
• β: 91.189 ± 0.012°
• γ: 90°
• Cell volume: 4342.5 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.2141
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.3342
• Weighted residual factors for all reflections included in the refinement: 0.4339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1381
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No