Information card for entry 7011769

Structure parameters

• Formula: C50 H48 Ce F9 N22 O9 S3
• Calculated formula: C50 H48 Ce F9 N22 O9 S3
• SMILES: [Ce]123456([n]7c(c8[n]1nc(c(n8)C)C)cccc7c1[n]6nc(c(n1)C)C)([n]1c(c6[n]2nc(c(n6)C)C)cccc1c1[n]4nc(c(n1)C)C)[n]1c(c2[n]3nc(c(n2)C)C)cccc1c1[n]5nc(c(n1)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: The affinity and selectivity of terdentate nitrogen ligands towards trivalent lanthanide and uranium ions viewed from the crystal structures of the 1 ∶ 3 complexes
• Authors of publication: Jean-Claude Berthet; Yannick Miquel; Peter B. Iveson; Martine Nierlich; Pierre Thuéry; Charles Madic; Michel Ephritikhine
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3265 - 3272
• a: 13.24 ± 0.003 Å
• b: 17.266 ± 0.004 Å
• c: 14.491 ± 0.003 Å
• α: 90°
• β: 103.81 ± 0.03°
• γ: 90°
• Cell volume: 3216.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No