Information card for entry 7049067

Structure parameters

• Formula: C16 H34 Gd N4 Na O13
• Calculated formula: C16 H34 Gd N4 Na O13
• SMILES: C1[N]23CC[N]45[Gd]6782([N](CC[N]6(CC(=O)O7)CC4)(CC3)CC(=O)O8)(OC1=O)(OC(=O)C5)[OH2].[Na+].O.O.O.O
• Title of publication: Structural and thermodynamic aspects of hydration of Gd(iii) systems.
• Authors of publication: Janicki, Rafał; Mondry, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 3380 - 3391
• a: 8.632 ± 0.002 Å
• b: 9.152 ± 0.002 Å
• c: 15.614 ± 0.003 Å
• α: 83.01 ± 0.02°
• β: 85.17 ± 0.02°
• γ: 81.32 ± 0.02°
• Cell volume: 1207.6 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No