Information card for entry 7050258

Structure parameters

• Formula: C39 H24 Gd N9 O13
• Calculated formula: C39 H22 Gd N9 O13
• SMILES: [Gd]12345([n]6c(oc7c6cccc7)c6[n]1c(ccc6)c1[n]2c2ccccc2o1)(ON(=O)=[O]3)(ON(=O)=[O]4)(ON(=[O]5)=O)[OH2].c1(nc(ccc1)c1oc2ccccc2n1)c1oc2ccccc2n1
• Title of publication: Separation of lanthanides and actinides(iii) using tridentate benzimidazole, benzoxazole and benzothiazole ligands
• Authors of publication: Drew, Michael G. B.; Hill, Clement; Hudson, Michael J.; Iveson, Peter B.; Madic, Charles; Vaillant, Ludovic; Youngs, Tristan G. A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 462
• a: 10.527 ± 0.014 Å
• b: 10.643 ± 0.014 Å
• c: 17.09 ± 0.02 Å
• α: 86.191 ± 0.01°
• β: 79.141 ± 0.01°
• γ: 82.187 ± 0.01°
• Cell volume: 1861 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No