Information card for entry 7008862

Structure parameters

• Common name: Compound 6, Ce - tripod diamide
• Formula: C93 H168 Ce2 N12 O35
• Calculated formula: C90 H142 Ce2 N12 O32
• SMILES: [Ce]12345678[O]=C(NCCOc9c(C(c%10c(OCCNC(=[O]3)C[O]4CC(=[O]5)N(C(C)C)C(C)C)c(C(C)(C)CC)cc(C(C)(C)CC)c%10)c3c(OCCNC(=[O]6)C[O]7CC(=[O]8)N(C(C)C)C(C)C)c(C(C)(C)CC)cc(C(C)(C)CC)c3)cc(cc9C(C)(C)CC)C(C)(C)CC)C[O]1CC(=[O]2)N(C(C)C)C(C)C.[Ce]123456(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(=O)O5)ON(=[O]6)=O.O(CC)CC.OC
• Title of publication: Highly efficient binding of trivalent f-elements from acidic media with a C3-symmetric tripodal ligand containing diglycolamide arms
• Authors of publication: Matloka, Kornelia; Gelis, Artem; Regalbuto, Monica; Vandegrift, George; Scott, Michael J.
• Journal of publication: Dalton Transactions
• Year of publication: 2005
• Journal issue: 23
• Pages of publication: 3719
• a: 19.075 ± 0.002 Å
• b: 13.2833 ± 0.0014 Å
• c: 24.916 ± 0.003 Å
• α: 90°
• β: 110.643 ± 0.002°
• γ: 90°
• Cell volume: 5907.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No