Information card for entry 7013401

Structure parameters

• Formula: C20 H40 N8 O10 S4 Zn2
• Calculated formula: C20 H40 N8 O10 S4 Zn2
• SMILES: C(NC)(NC)=[S][Zn]1(OC(=O)C=CC(=O)O[Zn](OC(=O)C=CC(=O)O1)([S]=C(NC)NC)[S]=C(NC)NC)[S]=C(NC)NC.O.O
• Title of publication: Zinc dicarboxylate polymers and dimers: thiourea substitution as a tool in supramolecular synthesis
• Authors of publication: Burke, Nichola J.; Burrows, Andrew D.; Donovan, Adele S.; Harrington, Ross W.; Mahon, Mary F.; Price, Caroline E.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 3840
• a: 8.264 ± 0.002 Å
• b: 9.642 ± 0.002 Å
• c: 11.199 ± 0.002 Å
• α: 78.46 ± 0.02°
• β: 76.48 ± 0.02°
• γ: 83.75 ± 0.01°
• Cell volume: 848.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No