Information card for entry 7713618

Structure parameters

• Formula: C57 H51 N4 O2 Y
• Calculated formula: C57 H51 N4 O2 Y
• SMILES: [Y]1234567([n]8([c]3([cH]4[cH]5[c]68C(c3ccccc3)(c3n2ccc3)c2ccccc2)C(c2n1ccc2)(c1ccccc1)c1ccccc1)C)([O]1CCCC1)[N](c1ccc(OC)cc1)=Cc1c7cccc1
• 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: 10.3399 ± 0.0009 Å
• b: 24.627 ± 0.002 Å
• c: 20.7916 ± 0.0019 Å
• α: 90°
• β: 98.47 ± 0.001°
• γ: 90°
• Cell volume: 5236.6 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No