Information card for entry 7039718

Structure parameters

• Formula: C48 H72 Li N4 O Pr
• Calculated formula: C48 H72 Li N4 O Pr
• SMILES: [Pr]123456789%10(N%11(=C([N]1([Li]%11([O](CC)CC)[N]3(C(=[N]2C1CCCCC1)C#CC1CC1)C1CCCCC1)C1CCCCC1)C#CC1CC1)C1CCCCC1)[CH]1=[CH]%10[CH]9=[CH]8[CH]7=[CH]6[CH]5=[CH]41
• Title of publication: Five different types of η(8)-cyclooctatetraenyl-lanthanide half-sandwich complexes from one ligand set, including a "giant neodymium wheel".
• Authors of publication: Sroor, Farid M.; Hrib, Cristian G.; Liebing, Phil; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13332 - 13346
• a: 21.425 ± 0.004 Å
• b: 20.113 ± 0.004 Å
• c: 21.502 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9266 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No