Information card for entry 2019210

Structure parameters

• Chemical name: Diaquabis(1<i>H</i>-imidazole)bis[μ-2-oxido-<i>N</i>'-(1-oxido-2-phenoxyethylidene)benzohydrazidato]trinickel(II) dimethylformamide tetrasolvate
• Formula: C48 H62 N12 Ni3 O14
• Calculated formula: C48 H62 N12 Ni3 O14
• SMILES: c12c(cccc1)C1O[Ni]3([N]4=C(O[Ni]([N]=14)(O2)[n]1c[nH]cc1)COc1ccccc1)([OH2])([N]1[N]2=C(O3)c3c(cccc3)O[Ni]2([n]2c[nH]cc2)OC=1COc1ccccc1)[OH2].N(C=O)(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: A novel one-dimensional copper(II) coordination polymer and a trinuclear nickel(II) complex with a one-dimensional hydrogen-bonded structure
• Authors of publication: Chen, Xiao-Hua; Chen, Shun-Yu; Xie, Chun-Ling; Wu, Qiong-Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1373 - 1377
• a: 10.978 ± 0.005 Å
• b: 11.653 ± 0.005 Å
• c: 12.276 ± 0.008 Å
• α: 80.87 ± 0.02°
• β: 64.41 ± 0.02°
• γ: 74.069 ± 0.016°
• Cell volume: 1360.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No