Information card for entry 7040087

Structure parameters

• Formula: C36 H42 Cl6 N8 O
• Calculated formula: C36 H42 Cl6 N8 O
• SMILES: C(Cl)Cl.O.c12c(c(cc(c3nc4C(CCC(c4nn3)(C)C)(C)C)n2)Cl)ccc2c(cc(c3nc4C(CCC(c4nn3)(C)C)(C)C)nc12)Cl.C(Cl)Cl
• Title of publication: Exploring electronic effects on the partitioning of actinides(iii) from lanthanides(iii) using functionalised bis-triazinyl phenanthroline ligands.
• Authors of publication: Edwards, Alyn C.; Wagner, Christoph; Geist, Andreas; Burton, Neil A.; Sharrad, Clint A.; Adams, Ralph W.; Pritchard, Robin G.; Panak, Petra J.; Whitehead, Roger C.; Harwood, Laurence M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18102 - 18112
• a: 7.4785 ± 0.0004 Å
• b: 14.3009 ± 0.0012 Å
• c: 38.1 ± 0.003 Å
• α: 90°
• β: 92.589 ± 0.006°
• γ: 90°
• Cell volume: 4070.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1521
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No