Information card for entry 7712183

Structure parameters

• Formula: C40 H43 Cl2 N9 O7 S
• Calculated formula: C40 H43 Cl2 N9 O7 S
• SMILES: n1c2cccc1c1cn(nn1)CCOc1ccc(cc1)OCCNC(=O)c1cc(ccc1)C(=O)NCCOc1ccc(cc1)OCCn1nnc2c1.S(=O)(C)C.ClCCl
• Title of publication: Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self-assembly and anion binding.
• Authors of publication: David, Arthur H. G.; Goodwin, Rosemary J.; White, Nicholas G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1902 - 1912
• a: 20.1781 ± 0.0004 Å
• b: 22.0626 ± 0.0004 Å
• c: 19.6871 ± 0.0003 Å
• α: 90°
• β: 109.676 ± 0.0019°
• γ: 90°
• Cell volume: 8252.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections: 0.197
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No