Information card for entry 4349938

Structure parameters

• Formula: C16 H46 N14 O19 Th
• Calculated formula: C16 H46 N14 O19 Th
• SMILES: [Th]1234567(OC(C[N]5(CC[N]7(CC(=O)O2)CC(=O)O3)CC(=O)O1)=O)(OC(=O)O4)OC(=O)O6.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O.O.O.O
• Title of publication: Structural and thermodynamic aspects of water‒carbonate exchange equilibrium for MIII/IV‒EDTA‒carbonate systems
• Authors of publication: Janicki, Rafał; Mondry, Anna
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 153
• a: 18.525 ± 0.004 Å
• b: 8.827 ± 0.001 Å
• c: 21.485 ± 0.004 Å
• α: 90°
• β: 104.5 ± 0.02°
• γ: 90°
• Cell volume: 3401.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No