Information card for entry 7037984

Structure parameters

• Common name: LaDTPAHPO4
• Formula: C28 H57 K6 La2 N6 O34 P
• Calculated formula: C28 H57 K6 La2 N6 O34 P
• SMILES: [La]1234567(OC(=O)C[N]7(CC(=O)O1)CC[N]6(CC[N]5(CC(=O)O4)CC(=O)O3)CC(=O)O2)OP(=O)(O[La]1234567(OC(=O)C[N]5(CC[N]6(CC[N]7(CC(=O)O3)CC(=O)O1)CC(=O)O2)CC(=O)O4)[OH2])O.[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O
• Title of publication: Interaction of Gd-DTPA with phosphate and phosphite: toward the reaction intermediate in nephrogenic systemic fibrosis.
• Authors of publication: Gao, Song; George, Simon J.; Zhou, Zhao-Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5388 - 5394
• a: 9.8178 ± 0.0005 Å
• b: 9.8286 ± 0.0006 Å
• c: 30.4662 ± 0.001 Å
• α: 80.858 ± 0.004°
• β: 82.993 ± 0.004°
• γ: 64.922 ± 0.005°
• Cell volume: 2624 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No