Information card for entry 7214567

Structure parameters

• Formula: C48 H61 Cl Cu2 N4 O14
• Calculated formula: C48 H61 Cl Cu2 N4 O14
• SMILES: c12c(cccc1C=[N]1[C@H]3CCCC[C@@H]3[N]3=Cc4cccc(c4O[Cu]13O2)OCC)OCC.c12c(cccc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4cccc(c4O[Cu]13O2)OCC)OCC.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: 10.973 ± 0.002 Å
• b: 14.052 ± 0.003 Å
• c: 17.507 ± 0.004 Å
• α: 111.32 ± 0.002°
• β: 95.487 ± 0.002°
• γ: 103.616 ± 0.003°
• Cell volume: 2394.6 ± 0.9 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: 0.1031
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No