Information card for entry 2203287

Structure parameters

• Chemical name: [1,8-Bis(2-benzyl)-1,3,6,8,10,13-hexaazacyclotetradecane]nickel(II) diperchlorate
• Formula: C22 H34 Cl2 N6 Ni O8
• Calculated formula: C22 H34 Cl2 N6 Ni O8
• SMILES: C1[NH]2CC[NH]3CN(Cc4ccccc4)C[NH]4[Ni]23[NH](CC4)CN1Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: [1,8-Bis(2-benzyl)-1,3,6,8,10,13-hexaazacyclotetradecane]nickel(II) diperchlorate
• Authors of publication: Li, Yan-Wu; Xiang, Hua; Lu, Tong-Bu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m309 - m311
• a: 10.209 ± 0.001 Å
• b: 11.617 ± 0.001 Å
• c: 11.916 ± 0.001 Å
• α: 87.633 ± 0.002°
• β: 75.94 ± 0.002°
• γ: 88.501 ± 0.002°
• Cell volume: 1369.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes