Information card for entry 7028324

Structure parameters

• Formula: C20 H33 Cl2.5 Gd2 N4 Na8.5 O43 P2
• Calculated formula: C20 H33 Cl2.5 Gd2 N4 Na8.5 O43 P2
• SMILES: C1C(=O)[O][Gd]23456([N](CC(O2)=O)(CC(=O)O5)CC[N]13CC(=O)O4)OP(=O)O[Gd]12345([N](CC(=O)O2)(CC(=O)O3)CC[N]1(CC(=O)O4)CC(=O)O5)OP(=O)O6.[Cl-].[Cl](=O)[O-].O.O.O.[Na+].O.[Na+].O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.[Na+].O.[Na+].O.[Cl-].O.[Na+].[Na+].O.O
• Title of publication: Substitution of gadolinium ethylenediaminetetraacetate with phosphites: towards gadolinium deposit in nephrogenic systemic fibrosis.
• Authors of publication: Gao, Song; Chen, Mao-Long; Zhou, Zhao-Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 639 - 645
• a: 10.4283 ± 0.0009 Å
• b: 16.335 ± 0.0012 Å
• c: 17.3916 ± 0.0012 Å
• α: 94.063 ± 0.006°
• β: 103.853 ± 0.007°
• γ: 93.889 ± 0.006°
• Cell volume: 2858.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No