Information card for entry 7713598

Structure parameters

• Formula: C66 H53 N6 O Y
• Calculated formula: C66 H53 N6 O Y
• SMILES: [Y]1234567([n]8([c]4([cH]7[cH]5[c]68C(c4ccccc4)(c4n1ccc4)c1ccccc1)C(c1n2ccc1)(c1ccccc1)c1ccccc1)C)[N](c1ccc(OC)cc1)=Cc1c(N3N=C(c2ccccc2)c2ccccc2)cccc1
• 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: 12.84 ± 0.02 Å
• b: 19.5 ± 0.03 Å
• c: 24.86 ± 0.04 Å
• α: 90°
• β: 98.696 ± 0.019°
• γ: 90°
• Cell volume: 6153 ± 17 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.1285
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No