Information card for entry 7006493

Structure parameters

• Formula: C26 H29 Er N12 O9
• Calculated formula: C26 H29 Er N12 O9
• SMILES: [Er]123456([n]7nc(c(nc7c7[n]1c(ccc7)c1[n]3c(c3[n]2nc(c(n3)CC)CC)ccc1)CC)CC)([O]=N(=O)O4)([O]=N(=O)O5)ON(=[O]6)=O.N#CC
• Title of publication: Complexes formed between the quadridentate, heterocyclic molecules 6,6'-bis-(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2'-bipyridine (BTBP) and lanthanides(III): implications for the partitioning of actinides(III) and lanthanides(III).
• Authors of publication: Foreman, Mark R. S.; Hudson, Michael J.; Drew, Michael G. B.; Hill, Clément; Madic, Charles
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 13
• Pages of publication: 1645 - 1653
• a: 10.054 ± 0.014 Å
• b: 10.202 ± 0.014 Å
• c: 16.868 ± 0.018 Å
• α: 92.503 ± 0.01°
• β: 94.855 ± 0.01°
• γ: 106.749 ± 0.01°
• Cell volume: 1647 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections: 0.2021
• Weighted residual factors for significantly intense reflections: 0.1988
• Goodness-of-fit parameter for all reflections: 1.169
• Goodness-of-fit parameter for significantly intense reflections: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No