Information card for entry 7051703

Structure parameters

• Formula: C132 H104 Er2 N8 O24 S6
• Calculated formula: C132 H104 Er2 N8 O24 S6
• SMILES: [n]12cccc3c1c1[n]([Er]452([OH2])(OS(=O)(=O)c2ccccc2/C=C/c2ccc(cc2)c2ccc(cc2)/C=C/c2ccccc2S(=O)(=O)O[Er]26([n]7cccc8ccc9ccc[n]2c9c78)([n]2cccc7ccc8ccc[n]6c8c27)([OH2])([OH2])OS(=O)(=O)c2ccccc2/C=C/c2ccc(cc2)c2ccc(cc2)/C=C/c2ccccc2S(=O)(=O)O5)([n]2cccc5ccc6ccc[n]4c6c25)[OH2])cccc1cc3.O.S(=O)(=O)([O-])c1ccccc1/C=C/c1ccc(cc1)c1ccc(/C=C/c2c(S(=O)(=O)[O-])cccc2)cc1.O
• Title of publication: Synthesis, crystal structures, and luminescent properties of eleven new lanthanide and yttrium complexes with fluorescent whitener and 1,10-phenanthroline
• Authors of publication: Fu, Ruibiao; Hu, Shengmin; Sheng, Tianlu; Wu, Xintao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1508
• a: 11.938 Å
• b: 15.175 ± 0.0002 Å
• c: 17.5546 ± 0.0002 Å
• α: 81.079 ± 0.006°
• β: 76.752 ± 0.006°
• γ: 69.389 ± 0.004°
• Cell volume: 2887.73 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No