Information card for entry 2208722

Structure parameters

• Formula: C22 H18 N4 Ni O6
• Calculated formula: C22 H18 N4 Ni O6
• SMILES: [Ni]123N4C(=O)C(=O)N1c1ccccc1C(=[N]2CC[N]3=C(c1ccccc41)C(=O)OC)C(=O)OC
• Title of publication: A new polymorph of (dimethyl 5,6,7,8,15,16-hexahydro-6,7-dioxo-5,8,14,17-tetraazadibenzo[<i>a</i>,<i>g</i>]cyclotetradecine-13,18-dicarboxylato-κ^4^<i>N</i>)nickel(II)
• Authors of publication: Li, Chang-Qing; Zhu, Li-Na; Li, Xiao-Zeng; Li, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m870 - m872
• a: 25.944 ± 0.009 Å
• b: 8.45 ± 0.003 Å
• c: 22.105 ± 0.012 Å
• α: 90°
• β: 122.747 ± 0.003°
• γ: 90°
• Cell volume: 4076 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No