Information card for entry 2107469

Structure parameters

• Formula: C38 H42 Cu N6 O11
• Calculated formula: C38 H42 Cu N6 O11
• SMILES: [Cu]1(OC(=O)c2ccc(C(=O)[O-])cc2)([OH2])([n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc3cc[n](cc3)[Cu]3(OC(=O)c4ccc(C(=O)[O-])cc4)([OH2])[n]4ccc(cc4)CN(C(=O)c4cc(C(=O)N(Cc5cc[n]1cc5)C)cc(C(=O)N(Cc1ccncc1)C)c4)C)C)cc(C(=O)N(Cc1ccncc1)C)c2)OC(=O)c1ccc(cc1)C(=O)O[Cu]1([OH2])[n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc4ccncc4)C)cc(c2)C(=O)N(C)Cc2cc[n](cc2)[Cu](OC(=O)c2ccc(cc2)C(=O)O3)([OH2])[n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc3ccncc3)C)cc(c2)C(=O)N(C)Cc3cc[n]1cc3.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A double stranded metal‒organic assembly accommodating a pair of water trimers in the host cavity and catalysing Glaser coupling
• Authors of publication: Pradhan, Subhashis; Moon, Dohyun; John, Rohith P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 102 - 108
• a: 27 ± 0.005 Å
• b: 56.855 ± 0.011 Å
• c: 10.756 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16511 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.62996 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No