Information card for entry 7218686

Structure parameters

• Formula: C12 H40 Cl Er N8 O20
• Calculated formula: C12 H38 Cl Er N8 O20
• SMILES: [Er]12345(OC(=O)C[N]4(CC[N]5(CC(=O)O3)CC(=O)O2)CC(=O)O1)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.[NH2+]=C(N)N.NC(=[NH2+])N
• Title of publication: A new approach to determination of hydration equilibria constants for the case of [Er(EDTA)(H2O)n](-) complexes.
• Authors of publication: Janicki, Rafał; Mondry, Anna
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 26823 - 26831
• a: 11.1 ± 0.002 Å
• b: 11.164 ± 0.002 Å
• c: 13.061 ± 0.002 Å
• α: 90.629 ± 0.01°
• β: 91.51 ± 0.01°
• γ: 111.09 ± 0.02°
• Cell volume: 1509.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.534
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No