Information card for entry 7103521

Structure parameters

• Formula: C48 H57 Cl Cu N4 O12.5
• Calculated formula: C48 H57 Cl Cu N4 O12.5
• SMILES: [Cu]12([n]3c(ccc4CC[C@@H]5OC(O[C@@H]5c34)(C)C)c3[n]1c1c(cc3)CC[C@@H]3OC(O[C@H]13)(C)C)[n]1c(ccc3CC[C@@H]4OC(O[C@@H]4c13)(C)C)c1[n]2c2c(cc1)CC[C@@H]1OC(O[C@H]21)(C)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Azaarene cis-dihydrodiol-derived 2,2'-bipyridine ligands for asymmetric allylic oxidation and cyclopropanation.
• Authors of publication: Boyd, Derek R; Sharma, Narain D; Sbircea, Lenuta; Murphy, Deirdre; Belhocine, Tayeb; Malone, John F; James, Stuart L; Allen, Christopher C R; Hamilton, John T G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5535 - 5537
• a: 16.115 ± 0.003 Å
• b: 18.056 ± 0.003 Å
• c: 33.067 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9622 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No