Information card for entry 1572266

Structure parameters

• Formula: C76 H110 N2 O Y
• Calculated formula: C76 H110 N2 O Y
• SMILES: c12c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)[c]13[c]4(cc([cH]5[c]3([Y]3678145(N2)[c]1(c2c(c(ccc2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)N6)[c]3(cc([cH]7[c]81C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C.O(CC)CC
• Title of publication: δ-Bonding modulates the electronic structure of formally divalent nd¹ rare earth arene complexes.
• Authors of publication: MacKenzie, Ross E.; Hajdu, Tomáš; Seed, John A.; Whitehead, George F. S.; Adams, Ralph W.; Chilton, Nicholas F.; Collison, David; McInnes, Eric J. L.; Goodwin, Conrad A. P.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 15160 - 15169
• a: 18.0918 ± 0.0003 Å
• b: 16.7202 ± 0.0003 Å
• c: 23.1781 ± 0.0004 Å
• α: 90°
• β: 107.804 ± 0.0019°
• γ: 90°
• Cell volume: 6675.6 ± 0.2 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No