Information card for entry 7712184

Structure parameters

• Formula: C38 H43 N9 O9 Zn
• Calculated formula: C38 H43 N9 O9 Zn
• SMILES: c12cccc3c4cn5CCOc6ccc(cc6)OCCNC(=O)c6cc(C(=O)NCCOc7ccc(cc7)OCCn7cc1[n](n7)[Zn]([n]23)([n]4n5)([OH2])([OH]C)[OH2])ccc6
• 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: 13.835 ± 0.003 Å
• b: 26.283 ± 0.005 Å
• c: 17.57 ± 0.004 Å
• α: 90°
• β: 111.88 ± 0.03°
• γ: 90°
• Cell volume: 5929 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1516
• Residual factor for significantly intense reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.3436
• Weighted residual factors for all reflections included in the refinement: 0.3509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No