Information card for entry 2019077

Structure parameters

• Chemical name: (Acetato-κ<i>O</i>)[26,28-dioxa-3,7,15,19,25,27-hexaazahexacyclo[19.3.1.1^2,5^.1^9,13^.1^17,20^.0^3,8^]octacosa-1(25),9(27),10,12,14,21,23-heptaene-κ^5^<i>N</i>]copper(II) perchlorate
• Formula: C22 H25 Cl Cu N6 O8
• Calculated formula: C22 H25 Cl Cu N6 O8
• SMILES: CC(=O)O[Cu]1234[N]5=Cc6cccc([n]26)[C@H]2NC[C@H]6O[C@H](c7cccc([C@H]8O[C@@H](C5)C[NH]18)[n]37)[N]42C6.[O-][Cl](=O)(=O)=O.CC(=O)O[Cu]1234[N]5=Cc6cccc([n]26)[C@@H]2NC[C@@H]6O[C@@H](c7cccc([C@@H]8O[C@H](C5)C[NH]18)[n]37)[N]42C6.[O-][Cl](=O)(=O)=O
• Title of publication: Triple ring contraction of a [2+2] macrocyclic ligand
• Authors of publication: Knapton, Matthew; McKee, Vickie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 837 - 840
• a: 8.9252 ± 0.0008 Å
• b: 16.9606 ± 0.0015 Å
• c: 16.5461 ± 0.0014 Å
• α: 90°
• β: 103.35 ± 0.001°
• γ: 90°
• Cell volume: 2437 ± 0.4 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: 0.0512
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes