Information card for entry 1572271

Structure parameters

• Formula: C86 H116 I N2 Y
• Calculated formula: C86 H116 I N2 Y
• SMILES: I[Y]123456(Nc7c(cccc7c7c(cc(cc7C(C)C)C(C)C)C(C)C)[c]72[c]3([cH]4[c]5([cH]6[c]17C(C)C)C(C)C)C(C)C)Nc1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
• 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: 13.8601 ± 0.0004 Å
• b: 15.1451 ± 0.0004 Å
• c: 19.2635 ± 0.0005 Å
• α: 90.423 ± 0.002°
• β: 110.358 ± 0.002°
• γ: 92.402 ± 0.002°
• Cell volume: 3786.7 ± 0.18 ų
• Cell temperature: 100 ± 0.8 K
• Ambient diffraction temperature: 100 ± 0.8 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: 0.0663
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No