Information card for entry 7713602

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(c4n1ccc4)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1n2ccc1)C)N(N=C(c1ccccc1)c1ccccc1)c1cc(OC)ccc1C=[N]3c1ccccc1
• 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: 11.509 ± 0.001 Å
• b: 14.3067 ± 0.0013 Å
• c: 21.0746 ± 0.0019 Å
• α: 75.575 ± 0.001°
• β: 85.973 ± 0.001°
• γ: 69.099 ± 0.001°
• Cell volume: 3138.9 ± 0.5 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: 0.1385
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No