Information card for entry 7050378

Structure parameters

• Chemical name: 1,4,7,10,13,16-hexaazoniacyclooctadecane-tetra(hydrogensulfate)-sulfate- monohydrate
• Formula: C12 H42 N6 O21 S5
• Calculated formula: C12 H42 N6 O21 S5
• 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: 20.5271 ± 0.0004 Å
• b: 8.3909 ± 0.0001 Å
• c: 16.6116 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.2 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No