Information card for entry 7713606

Structure parameters

• Formula: C66 H53 N6 Y
• Calculated formula: C66 H53 N6 Y
• SMILES: [Y]1234567(n8c(C(c9ccccc9)([c]95[cH]7[cH]6[c]4([n]29C)C(c2n1ccc2)(c1ccccc1)c1ccccc1)c1ccccc1)ccc8)N(N=C(c1ccccc1)c1ccccc1)c1c(cccc1)C(=[N]3c1ccccc1)C
• Title of publication: Aryl C–H bond functionalization with diphenyldiazomethane induced by rare-earth metal alkyl complexes
• Authors of publication: Guo, Dianjun; Rajeshkumar, Thayalan; Zhu, Shan; Yuan, Qingbing; Hong, Dongjing; Zhou, Shuangliu; Zhu, Xiancui; Maron, Laurent; Wang, Shaowu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.644 ± 0.0009 Å
• b: 19.4671 ± 0.0014 Å
• c: 24.5847 ± 0.0018 Å
• α: 90°
• β: 99.382 ± 0.001°
• γ: 90°
• Cell volume: 5970.4 ± 0.7 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.1358
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No