Information card for entry 7028381

Structure parameters

• Common name: dehydrated compound 2
• Formula: C26 H14.5 Cu3 N2 O14.25 S2
• Calculated formula: C26 H14 Cu3 N2 O14.3 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: 10.075 ± 0.005 Å
• b: 12.806 ± 0.005 Å
• c: 19.502 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.342 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2505.2 ± 1.7 ų
• Cell temperature: 500 ± 2 K
• Ambient diffraction temperature: 500 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No