Information card for entry 4089401

Structure parameters

• Formula: C40 H40 Br Ni P3 Si
• Calculated formula: C40 H40 Br Ni P3 Si
• SMILES: Br[Ni]12([P](c3c(cccc3)[Si]2(C)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C)(C)C
• Title of publication: Synthesis and Reactivity of Silyl Iron, Cobalt, and Nickel Complexes Bearing a [PSiP]-Pincer Ligand via Si‒H Bond Activation
• Authors of publication: Wu, Siquan; Li, Xiaoyan; Xiong, Zichang; Xu, Wengang; Lu, Yunqiang; Sun, Hongjian
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3227
• a: 16.702 ± 0.003 Å
• b: 10.165 ± 0.002 Å
• c: 23.057 ± 0.005 Å
• α: 90°
• β: 99.15 ± 0.03°
• γ: 90°
• Cell volume: 3864.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No