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Information card for entry 4326197
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Coordinates | 4326197.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 08123zz |
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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 Å3 |
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 |
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