Information card for entry 7021267

Structure parameters

• Formula: C26 H28 N2 O6 S2
• Calculated formula: C26 H28 N2 O6 S2
• SMILES: s1c(c(c2c(cc(NC(=O)C(=O)OCC)c(NC(=O)C(=O)OCC)c2)c2c(sc(c2)C)C)cc1C)C
• Title of publication: Tetraanionic N2O2-coordinating ligands as potential building blocks for supramolecular magnetic networks.
• Authors of publication: Milek, Magdalena; Witt, Alexander; Streb, Carsten; Heinemann, Frank W; Khusniyarov, Marat M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5237 - 5241
• a: 8.2852 ± 0.0008 Å
• b: 11.1495 ± 0.0018 Å
• c: 27.839 ± 0.003 Å
• α: 90°
• β: 95.24 ± 0.011°
• γ: 90°
• Cell volume: 2560.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No