Information card for entry 7127076

Structure parameters

• Formula: C50 H32 N4 S2
• Calculated formula: C50 H32 N4 S2
• SMILES: c1(ccc2c(c1)n1c(c3c(ccs3)c(c3ccccc3)c1c1ccccc1)n2)N(c1c2c(c(c(c3ccccc3)n1)c1ccccc1)ccs2)c1ccccc1
• 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: 9.8941 ± 0.0003 Å
• b: 13.9468 ± 0.0004 Å
• c: 16.4764 ± 0.0005 Å
• α: 102.279 ± 0.002°
• β: 99.94 ± 0.002°
• γ: 97.712 ± 0.002°
• Cell volume: 2153.46 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No