Information card for entry 7218342

Structure parameters

• Formula: C54 H72 Cl10 Cu N8 O4
• Calculated formula: C54 H72 Cl10 Cu N8 O4
• SMILES: c1(ccc(cc1)[NH3+])Cc1ccc([NH3+])cc1.[NH3+]c1ccc(Cc2ccc([NH3+])cc2)cc1.OC.O.[Cl-].[Cl-].[Cl-].Cl[Cu](Cl)([Cl-])[Cl-].c1(ccc(cc1)Cc1ccc([NH3+])cc1)[NH3+].[NH3+]c1ccc(Cc2ccc([NH3+])cc2)cc1.OC.O.[Cl-].[Cl-].[Cl-]
• Title of publication: A second sphere coordination adduct containing one-dimensional water/methanol channels: X-ray structures, thermal stability and single crystal impedance spectroscopy analysis
• Authors of publication: Li, Lei; Maddalena, Francesco; Oliveros, Malena; Caironi, Mario; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10888
• a: 9.2374 ± 0.0013 Å
• b: 13.1931 ± 0.0019 Å
• c: 13.996 ± 0.002 Å
• α: 62.333 ± 0.004°
• β: 87.519 ± 0.005°
• γ: 89.003 ± 0.005°
• Cell volume: 1509.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No