Information card for entry 7013399

Structure parameters

• Formula: C28 H44 N8 O10 S4 Zn2
• Calculated formula: C28 H44 N8 O10 S4 Zn2
• SMILES: C(NC)(NC)=[S][Zn]1(OC(=O)c2cc(C(=O)O[Zn](OC(=O)c3cc(C(=O)O1)ccc3)([S]=C(NC)NC)[S]=C(NC)NC)ccc2)[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: 10.339 ± 0.0002 Å
• b: 11.55 ± 0.0002 Å
• c: 16.633 ± 0.0003 Å
• α: 90°
• β: 90.608 ± 0.0007°
• γ: 90°
• Cell volume: 1986.13 ± 0.06 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: 0.0368
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No