Information card for entry 7035000

Structure parameters

• Formula: C118 H186 Na6 O14
• Calculated formula: C118 H186 Na6 O14
• SMILES: [Na]12([O]34c5c(cc(cc5C5c6cc(cc(c6[O]61[Na]1([O]7(c8c5cc(cc8C(C)(C)C)C(C)(C)C)[Na]5([O]81[Na]6([O]1CCCC1)[O]12[Na]3([O]5([Na]47[O]2CCCC2)c2c(C(c3c8c(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c13)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1.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: 14.2943 ± 0.0005 Å
• b: 18.2621 ± 0.0004 Å
• c: 21.6621 ± 0.0005 Å
• α: 90°
• β: 93.795 ± 0.003°
• γ: 90°
• Cell volume: 5642.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No