Information card for entry 7053165

Structure parameters

• Formula: C54 H100 Cu3 N6 O23
• Calculated formula: C54 H78 Cu3 N6 O23
• SMILES: [Cu]1([NH]2Cc3ccc(C[NH]4[Cu]([NH](Cc5ccc(C[NH]6[Cu]7([NH](Cc8ccc(C[NH]1[C@@H]1[C@@H]2CCCC1)cc8)[C@H]1CCCC[C@H]61)(OC(=[O]7)C)OC(=O)C)cc5)[C@H]1CCCC[C@H]41)(OC(=O)C)(OC(=O)C)[OH2])cc3)(OC(=O)C)OC(=O)C.O.O.O.O.O.O.O.O.O.O
• Title of publication: Asymmetric direct aldol reactions catalyzed by chiral amine macrocycle‒metal(ii) complexes under solvent-free conditions
• Authors of publication: Tanaka, Koichi; Asakura, Azusa; Muraoka, Toshihide; Kalicki, Przemysław; Urbanczyk-Lipkowska, Zofia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 9
• Pages of publication: 2851
• a: 11.6 ± 0.0002 Å
• b: 16.6558 ± 0.0003 Å
• c: 35.0297 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6768 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No