Information card for entry 7050381

Structure parameters

• Chemical name: 1,4,7,10,13,16-hexaazacyclooctdecane-1,4,13,16-azonia-bisdithionate-dihydrate
• Formula: C12 H38 N6 O14 S4
• Calculated formula: C12 H34 N6 O13 S4
• 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: 13.1554 ± 0.0003 Å
• b: 11.4761 ± 0.0004 Å
• c: 8.7203 ± 0.0003 Å
• α: 90°
• β: 97.56 ± 0.03°
• γ: 90°
• Cell volume: 1305.07 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No