Information card for entry 7041064

Structure parameters

• Common name: [HL3-Cu(CH3CN)2][ClO4]3
• Chemical name: [HL3-Cu(CH3CN)2][ClO4]3
• Formula: C18 H30 Cl3 Cu N9 O12
• Calculated formula: C18 H30 Cl3 Cu N9 O12
• SMILES: [Cu]12([n]3c(n(cc3)C)C[NH]1CC[NH]2Cc1[nH+]ccn1C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Copper catalysed aerobic oxidation of benzylic alcohols in an imidazole containing N4 ligand framework.
• Authors of publication: Jain, Rahul; Gibson, Tony J.; Mashuta, Mark S.; Buchanan, Robert M.; Grapperhaus, Craig A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18356 - 18364
• a: 23 ± 0.0005 Å
• b: 8.71951 ± 0.00015 Å
• c: 30.2613 ± 0.0006 Å
• α: 90°
• β: 92.295 ± 0.002°
• γ: 90°
• Cell volume: 6064 ± 0.2 ų
• Cell temperature: 100.4 ± 0.6 K
• Ambient diffraction temperature: 100.4 ± 0.6 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: 0.0488
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No