Information card for entry 7050255

Structure parameters

• Formula: C21 H14 N7 O11 Pr
• Calculated formula: C21 H14 N7 O11 Pr
• SMILES: [Pr]12345([n]6c(oc7ccccc67)c6[n]1c(ccc6)c1[n]2c2c(cccc2)o1)(ON(=[O]3)=O)(ON(=[O]4)=O)([N]#CC)ON(=O)=[O]5
• 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: 8.769 ± 0.012 Å
• b: 9.483 ± 0.012 Å
• c: 15.525 ± 0.017 Å
• α: 99.735 ± 0.01°
• β: 98.239 ± 0.01°
• γ: 93.805 ± 0.01°
• Cell volume: 1254 ± 3 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: 0.0531
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No