Information card for entry 7215548

Structure parameters

• Formula: C26 H33 Cu N3 O5
• Calculated formula: C26 H33 Cu N3 O5
• SMILES: [Cu]123([N](=Cc4c(c(OCC)ccc4)O2)[C@@H]2CCCC[C@H]2[N]1=Cc1c(c(OCC)ccc1)O3)[OH2].N#CC
• Title of publication: Hierarchical multicomponent assembly utilizing sequential metal‒ligand and hydrogen-bonding interactions
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 657 - 662
• a: 5.5583 ± 0.0002 Å
• b: 20.5367 ± 0.0006 Å
• c: 10.824 ± 0.0003 Å
• α: 90°
• β: 103.482 ± 0.001°
• γ: 90°
• Cell volume: 1201.5 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for all reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200544
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No