Information card for entry 4326197

Structure parameters

• Common name: 08123zz
• Formula: C20 H43 Cl Gd N4 Na2 O15
• Calculated formula: C20 H43 Cl Gd N4 Na2 O15
• SMILES: C1C[N]23CC[N]45[Gd]6783([N]1([C@@H](C(=O)O7)C)CC[N]8(CC4)[C@H](C)C(=O)O6)(OC(=O)[C@H]2C)([OH2])OC(=O)[C@H]5C.[Cl-].[Na+].[Na+].O.O.O.O.O.O
• Title of publication: Properties, Solution State Behavior, and Crystal Structures of Chelates of DOTMA
• Authors of publication: Silvio Aime; Mauro Botta; Zoltán Garda; Benjamin E. Kucera; Gyula Tircso; Victor G. Young; Mark Woods
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7955 - 7965
• a: 9.6639 ± 0.0012 Å
• b: 9.6379 ± 0.0012 Å
• c: 18.926 ± 0.002 Å
• α: 90°
• β: 98.266 ± 0.002°
• γ: 90°
• Cell volume: 1744.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No