Information card for entry 7028380

Structure parameters

• Common name: hydrated compound 1
• Formula: C26 H22 Cu3 N2 O18 S2
• Calculated formula: C26 H22 Cu3 N2 O18 S2
• Title of publication: Synthesis and structural characterization of a single-crystal to single-crystal transformable coordination polymer.
• Authors of publication: Tian, Yuyang; Allan, Phoebe K.; Renouf, Catherine L.; He, Xiang; McCormick, Laura J.; Morris, Russell E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1519 - 1523
• a: 11.017 ± 0.005 Å
• b: 11.814 ± 0.005 Å
• c: 12.135 ± 0.005 Å
• α: 90 ± 0.005°
• β: 109.701 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1487 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No