Information card for entry 7052615

Structure parameters

• Formula: C20 H18 N4 Ni O6
• Calculated formula: C20 H18 N4 Ni O6
• SMILES: C1(=O)c2cc(c3ccccc3)[nH][n]2[Ni]2(O1)([n]1c(C(=O)O2)cc(c2ccccc2)[nH]1)([OH2])[OH2]
• Title of publication: Structural diversity and properties of M(ii) phenyl substituted pyrazole carboxylate complexes with 0D-, 1D-, 2D- and 3D frameworks
• Authors of publication: Gong, Yunnan; Liu, Chongbo; Wen, Huiliang; Yan, Liushui; Xiong, Zhiqiang; Ding, Liang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 865
• a: 4.8445 ± 0.0009 Å
• b: 32.906 ± 0.006 Å
• c: 6.2836 ± 0.0011 Å
• α: 90°
• β: 105.406 ± 0.002°
• γ: 90°
• Cell volume: 965.7 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No