Information card for entry 1565998

Structure parameters

• Formula: C30 H58 B2 Na Nd O8
• Calculated formula: C30 H58 B2 Na Nd O8
• SMILES: [Nd]123456789%10%11%12([cH]%13[cH]1[cH]2[cH]3[cH]4%13)([cH]1[cH]5[cH]6[cH]7[cH]81)([H][BH]([H]9)[H]%10)[H][BH]([H]%12)[H]%11.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted cyclopentadienyl ligand. Unprecedented structural diversity and ε-caprolactone polymerization
• Authors of publication: Bardonov, Daniil A.; Komarov, Pavel D.; Sadrtdinova, Guzelia I.; Besprozvannyh, Viktoria K.; Lyssenko, Konstantin A.; Gudovannyy, Alexei O.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.; Roitershtein, Dmitrii M.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2022
• Journal volume: 529
• Pages of publication: 120638
• a: 9.2168 ± 0.0004 Å
• b: 21.925 ± 0.0011 Å
• c: 17.7809 ± 0.0009 Å
• α: 90°
• β: 94.5619 ± 0.0011°
• γ: 90°
• Cell volume: 3581.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No