Information card for entry 7214566

Structure parameters

• Formula: C48 H49 Cl Cu2 N4 O14
• Calculated formula: C48 H49 Cl Cu2 N4 O14
• SMILES: [Cu]123Oc4c(C=[N]2c2c([N]1=Cc1c(O3)c(OCC)ccc1)cccc2)cccc4OCC.[Cu]123[N](=Cc4c(O3)c(OCC)ccc4)c3c([N]1=Cc1c(O2)c(OCC)ccc1)cccc3.Cl(=O)(=O)(=O)[O-].[OH3+].O
• Title of publication: Metal complex analogues of crown ethers as the preorganized motif to stabilize aquated proton in solid state
• Authors of publication: Jana, Arpita; Weyhermüller, Thomas; Mohanta, Sasankasekhar
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 4099
• a: 10.4873 ± 0.0015 Å
• b: 13.908 ± 0.002 Å
• c: 17.158 ± 0.003 Å
• α: 67.376 ± 0.005°
• β: 89.533 ± 0.005°
• γ: 81.192 ± 0.005°
• Cell volume: 2279.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No