Information card for entry 1507168

Structure parameters

• Formula: C31 H27 N7 S
• Calculated formula: C31 H27 N7 S
• SMILES: N1(c2c(c(N(c3nc(N(c4nc(N(c5nc1ccc5)C)ccc4)C)ccc3)C)ccc2)C#Cc1sccc1)C
• Title of publication: Construction of C(aryl)-C(alkynyl) Bond from Copper-Mediated Arene-Alkyne and Aryl Iodide-Alkyne Cross-Coupling Reactions: A Common Aryl-Cu(III) Intermediate in Arene C-H Activation and Castro-Stephens Reaction.
• Authors of publication: Wang, Zu-Li; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1472 - 1475
• a: 10.558 ± 0.003 Å
• b: 10.651 ± 0.003 Å
• c: 14.434 ± 0.004 Å
• α: 74.058 ± 0.011°
• β: 80.601 ± 0.013°
• γ: 75.891 ± 0.011°
• Cell volume: 1505.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1047
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2434
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No