Information card for entry 4349939

Structure parameters

• Formula: C14 H32 Er N11 O12
• Calculated formula: C14 H32 Er N11 O12
• SMILES: [Er]123456([N](CC[N]1(CC(=O)O4)CC(=O)O5)(CC(=O)O3)CC(=O)O2)OC(=O)O6.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.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: 14.749 ± 0.003 Å
• b: 10.683 ± 0.002 Å
• c: 15.594 ± 0.003 Å
• α: 90°
• β: 92.3 ± 0.02°
• γ: 90°
• Cell volume: 2455.1 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No