Information card for entry 7713605

Structure parameters

• Formula: C70 H57 N6 S Y
• Calculated formula: C70 H57 N6 S Y
• SMILES: [Y]1234567([n]8([c]5([cH]4[cH]7[c]68C(c4n1ccc4)(c1ccccc1)c1ccccc1)C(c1n2ccc1)(c1ccccc1)c1ccccc1)C)N(N=C(c1ccccc1)c1ccccc1)c1c(scc1)C=[N]3c1ccccc1.c1(ccccc1)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: 11.948 ± 0.014 Å
• b: 14.873 ± 0.016 Å
• c: 16.154 ± 0.017 Å
• α: 92.578 ± 0.016°
• β: 90.58 ± 0.02°
• γ: 93.366 ± 0.012°
• Cell volume: 2863 ± 5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No