Information card for entry 7029595

Structure parameters

• Formula: C12 H18 Cl6 Ni P2
• Calculated formula: C12 H18 Cl6 Ni P2
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[Ni](Cl)([P](C)(C)C)[P](C)(C)C
• Title of publication: C-Cl bond activation and catalytic hydrodechlorination of hexachlorobenzene by cobalt and nickel complexes with sodium formate as a reducing agent.
• Authors of publication: Li, Junye; Li, Xiaoyan; Wang, Lin; Hu, Qingping; Sun, Hongjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6660 - 6666
• a: 11.8714 ± 0.0008 Å
• b: 23.3569 ± 0.0015 Å
• c: 14.3895 ± 0.0009 Å
• α: 90°
• β: 100.642 ± 0.001°
• γ: 90°
• Cell volume: 3921.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No