Information card for entry 2226997

Structure parameters

• Chemical name: Aqua(dimethylformamide){tris[(1-methyl-1<i>H</i>-benzimidazol-2- yl)methyl]amine}nickel(II) dipicrate
• Formula: C42 H40 N14 Ni O16
• Calculated formula: C42 H40 N14 Ni O16
• SMILES: c12ccccc1n(c1C[N]34Cc5[n]([Ni]3([n]21)([n]1c(n(c2c1cccc2)C)C4)([O]=CN(C)C)[OH2])c1c(n5C)cccc1)C.N(=O)(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Aqua(dimethylformamide){tris[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methyl]amine}nickel(II) dipicrate
• Authors of publication: Li, Ke; Sun, Tao; Yang, Yang; Jia, Beibei; Wu, Huilu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m1025
• a: 12.0768 ± 0.0003 Å
• b: 13.2619 ± 0.0004 Å
• c: 15.3544 ± 0.0004 Å
• α: 108.583 ± 0.001°
• β: 95.703 ± 0.001°
• γ: 99.506 ± 0.001°
• Cell volume: 2268.37 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes