Information card for entry 7050380

Structure parameters

• Chemical name: 1,4,7,10,13,16-hexaazoniacyclooctadecane-tetrachloride-disulfate-dihydrate
• 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 ų
• 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