Information card for entry 7206083

Structure parameters

• Formula: C26 H36 Cl2 N8 Ni O18
• Calculated formula: C26 H36 Cl2 N8 Ni O18
• SMILES: c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[O-]Cl(=O)(=O)=O.[Ni]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[O-]Cl(=O)(=O)=O
• Title of publication: Supramolecular assemblies involving anion‒π and lone pair‒π interactions: experimental observation and theoretical analysis
• Authors of publication: Das, Amrita; Choudhury, Somnath Ray; Estarellas, Carolina; Dey, Biswajit; Frontera, Antonio; Hemming, Joanna; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4519
• a: 7.0471 ± 0.0012 Å
• b: 11.314 ± 0.002 Å
• c: 11.747 ± 0.002 Å
• α: 86.321 ± 0.003°
• β: 83.933 ± 0.003°
• γ: 72.684 ± 0.003°
• Cell volume: 888.6 ± 0.3 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: 0.044
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No