Information card for entry 7013397

Structure parameters

• Formula: C14 H21 N4 O4.5 S2 Zn
• Calculated formula: C14 H20 N4 O4.5 S2 Zn
• 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: 8.555 ± 0.0001 Å
• b: 9.618 ± 0.0002 Å
• c: 13.036 ± 0.0002 Å
• α: 98.296 ± 0.001°
• β: 106.834 ± 0.001°
• γ: 100.061 ± 0.001°
• Cell volume: 989.03 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No