Information card for entry 2206757

Structure parameters

• Chemical name: mer-Tris(benzotriazole-κN)(pyridine-2,6-dicarboxylato-κ^3^N,O,O')nickel(II)
• Formula: C25 H18 N10 Ni O4
• Calculated formula: C25 H18 N10 Ni O4
• SMILES: [Ni]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)([n]1n[nH]c2c1cccc2)([n]1n[nH]c2c1cccc2)[n]1n[nH]c2c1cccc2
• Title of publication: <i>mer</i>-Tris(1<i>H</i>-benzotriazole-κ<i>N</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
• Authors of publication: Ramadevi, Palani; Kumaresan, Sudalaiandi; Muir, Kenneth W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1749 - m1751
• a: 9.8964 ± 0.0001 Å
• b: 10.3253 ± 0.0001 Å
• c: 26.0261 ± 0.0004 Å
• α: 90°
• β: 98.971 ± 0.001°
• γ: 90°
• Cell volume: 2626.9 ± 0.06 ų
• Cell temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No