Information card for entry 2231488

Structure parameters

• Common name: Dichloridotetrakis(diniconazole)nickel(II)
• Chemical name: Dichloridotetrakis[(<i>E</i>)-(<i>RS</i>)-1-(2,4-dichlorophenyl)-4,4- dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pent-1-en-3-ol]nickel(II)
• Formula: C60 H68 Cl10 N12 Ni O4
• Calculated formula: C60 H68 Cl10 N12 Ni O4
• SMILES: c1[n](cnn1/C(=C/c1ccc(cc1Cl)Cl)[C@H](O)C(C)(C)C)[Ni]([n]1cn(nc1)C(=C\c1ccc(cc1Cl)Cl)\[C@H](O)C(C)(C)C)([n]1cn(nc1)/C(=C/c1ccc(cc1Cl)Cl)[C@@H](O)C(C)(C)C)([n]1cn(nc1)C(=C\c1ccc(cc1Cl)Cl)\[C@@H](O)C(C)(C)C)(Cl)Cl
• Title of publication: Dichloridotetrakis(diniconazole)nickel(II)
• Authors of publication: Xiong, Zhi-Qiang; Song, Xiu-Ying; Nie, Xu-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1213
• a: 8.7598 ± 0.0006 Å
• b: 13.78 ± 0.0009 Å
• c: 15.1344 ± 0.001 Å
• α: 90.672 ± 0.001°
• β: 98.521 ± 0.001°
• γ: 106.743 ± 0.001°
• Cell volume: 1727.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1038
• 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: Yes