Information card for entry 1572270

Structure parameters

• Formula: C78 H114 I La N2
• Calculated formula: C78 H114 I La N2
• SMILES: [La]123456789%10%11%12(I)(Nc%13c(cccc%13c%13c(cc(cc%13C(C)C)C(C)C)C(C)C)[c]%131[c]2([cH]3[c]4([cH]5[c]6%13C(C)C)C(C)C)C(C)C)Nc1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)[c]17[c]%11([cH]%10[c]%12([cH]9[c]81C(C)C)C(C)C)C(C)C.CCCCCC
• 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: 14.2996 ± 0.0002 Å
• b: 15.6187 ± 0.0002 Å
• c: 32.542 ± 0.0005 Å
• α: 90°
• β: 97.0977 ± 0.0013°
• γ: 90°
• Cell volume: 7212.27 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0442
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No