Information card for entry 7024456

Structure parameters

• Formula: C88 H82 O22 S2 Tb2
• Calculated formula: C88 H78 O22 S2 Tb2
• SMILES: S(C)(C)=[O][Tb]123(OC(=[O]1)c1ccc(cc1)OCc1ccccc1)(OC(=[O]2)c1ccc(OCc2ccccc2)cc1)(OC(=[O][Tb]12(OC(=[O]1)c1ccc(cc1)OCc1ccccc1)(OC(=[O]2)c1ccc(OCc2ccccc2)cc1)([O]=C(O3)c1ccc(OCc2ccccc2)cc1)([OH2])[O]=S(C)C)c1ccc(OCc2ccccc2)cc1)[OH2]
• Title of publication: Synthesis and crystal structures of lanthanide 4-benzyloxy benzoates: influence of electron-withdrawing and electron-donating groups on luminescent properties.
• Authors of publication: Sivakumar, Sarika; Reddy, M. L. P.; Cowley, Alan H.; Vasudevan, Kalyan V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 776 - 786
• a: 8.5769 ± 0.0017 Å
• b: 17.011 ± 0.003 Å
• c: 27.749 ± 0.006 Å
• α: 90°
• β: 91.83 ± 0.03°
• γ: 90°
• Cell volume: 4046.6 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No