Information card for entry 2205427

Structure parameters

• Chemical name: Tridecaaquadinitratohexasodium(I) bis[(trans-cyclohexane-1,2-diyldinitrilotetraacetato)nickellate(II)]
• Formula: C14 H31 N3 Na3 Ni O17.5
• Calculated formula: C14 H31 N3 Na3 Ni O17.5
• SMILES: C1(=O)C[N]23CC(=O)O[Ni]453([N]([C@@H]3[C@@H]2CCCC3)(CC(=O)O4)CC(=O)O5)O1.N(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.C1(=O)C[N]23CC(=O)O[Ni]453([N]([C@H]3[C@H]2CCCC3)(CC(=O)O4)CC(=O)O5)O1.N(=O)(=O)[O-].[Na+].[Na+].O.O.O.O.O
• Title of publication: Tridecaaquadinitratohexasodium(I) bis[(<i>trans</i>-cyclohexane-1,2-diyldinitrilotetraacetato)nickelate(II)]
• Authors of publication: Long, Yu-Xiang; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m790 - m792
• a: 16.9182 ± 0.0007 Å
• b: 29.388 ± 0.001 Å
• c: 10.6777 ± 0.0004 Å
• α: 90°
• β: 107.174 ± 0.001°
• γ: 90°
• Cell volume: 5072.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes