Information card for entry 4504774

Structure parameters

• Formula: C14 H24 Cu N2 O11 S2
• Calculated formula: C14 H12 Cu N2 O11 S2
• Title of publication: Supramolecular Aggregation of Hexameric Water Clusters into a 2D Water Polymer Containing (H2O)18Holes
• Authors of publication: Carballo, Rosa; Covelo, Berta; Fernández-Hermida, Nuria; García-Martínez, Emilia; Lago, Ana B.; Vázquez, Miguel; Vázquez-López, Ezequiel M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 629
• a: 10.676 ± 0.003 Å
• b: 10.22 ± 0.003 Å
• c: 21.095 ± 0.005 Å
• α: 90°
• β: 100.699 ± 0.006°
• γ: 90°
• Cell volume: 2261.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2622
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No