Information card for entry 7034997

Structure parameters

• Formula: C118 H186 Nd2 O14
• Calculated formula: C118 H186 Nd2 O14
• SMILES: [Nd]123([O]4[Nd]5([O]1c1c(cc(cc1C(c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O5)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(C(c3c4c(C(C)(C)C)cc(c3)C(C)(C)C)c3cc(cc(c3O2)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Carbon bridged triphenolate lanthanide complexes: synthesis, characterization, DFT studies and catalytic activities for isoprene polymerization.
• Authors of publication: Zhang, Min; Liang, Zhenhua; Ling, Jun; Ni, Xufeng; Shen, Zhiquan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 11182 - 11190
• a: 14.0035 ± 0.0004 Å
• b: 19.2561 ± 0.0007 Å
• c: 24.5571 ± 0.0006 Å
• α: 90°
• β: 122.73 ± 0.002°
• γ: 90°
• Cell volume: 5570.5 ± 0.3 ų
• Cell temperature: 406 ± 2 K
• Ambient diffraction temperature: 406 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No