Information card for entry 4335681

Structure parameters

• Common name: LCu(OTHF)Na
• Formula: C64 H78 Cu2 N12 Na2 O8
• Calculated formula: C64 H78 Cu2 N12 Na2 O8
• SMILES: [Cu]123[O]([Na]456[O]=C7N8[Cu]9%10[O]([Na]%11%12([O]=C%13N3c3cccc(C[N]6(CC[N]5(CC[N]4(Cc4cccc(N2C(=O)c2[n]1c%13ccc2)c4)C)C)C)c3)[N](Cc1cccc(N%10C(=O)c2[n]9c7ccc2)c1)(C)CC[N]%11(C)CC[N]%12(C)Cc1cccc8c1)[C@H]1OCCC1)[C@H]1OCCC1.[Cu]123[O]([Na]456[O]=C7N8[Cu]9%10[O]([Na]%11%12([O]=C%13N3c3cccc(C[N]6(CC[N]5(CC[N]4(Cc4cccc(N2C(=O)c2[n]1c%13ccc2)c4)C)C)C)c3)[N](Cc1cccc(N%10C(=O)c2[n]9c7ccc2)c1)(C)CC[N]%11(C)CC[N]%12(C)Cc1cccc8c1)[C@@H]1OCCC1)[C@@H]1OCCC1
• Title of publication: Isolation of a 2-Hydroxytetrahydrofuran Complex from Copper-Promoted Hydroxylation of THF
• Authors of publication: Mohammad Reza Halvagar; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8306 - 8308
• a: 14.131 ± 0.004 Å
• b: 16.013 ± 0.005 Å
• c: 32.378 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7326 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1657
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No