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Information card for entry 7050380
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Coordinates | 7050380.cif |
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Chemical name | 1,4,7,10,13,16-hexaazoniacyclooctadecane-tetrachloride-disulfate-dihydrate |
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Formula | C12 H42 Cl4 N6 O10 S2 |
Calculated formula | C12 H42 Cl4 N6 O10 S2 |
Title of publication | Binding of Inorganic Oxoanions to Macrocyclic Ligands: Interactions of Sulfate and Dithionate with Protonated Forms of [18]aneN6 |
Authors of publication | Leone Spiccia; Milton T. W. Hearn; Andrew C. Warden; Mark Warren |
Journal of publication | New J.Chem.(Nouv.J.Chim.) |
Year of publication | 2004 |
a | 6.4044 ± 0.0002 Å |
b | 20.6316 ± 0.0005 Å |
c | 10.197 ± 0.0004 Å |
α | 90° |
β | 94.455 ± 0.001° |
γ | 90° |
Cell volume | 1343.29 ± 0.07 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0656 |
Residual factor for significantly intense reflections | 0.0412 |
Weighted residual factors for significantly intense reflections | 0.0844 |
Weighted residual factors for all reflections included in the refinement | 0.0924 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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