Information card for entry 4089400

Structure parameters

• Formula: C40 H40 Cl Ni P3 Si
• Calculated formula: C40 H40 Cl Ni P3 Si
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2[Si]2(c3c(cccc3)[P](c3ccccc3)(c3ccccc3)[Ni]12(Cl)[P](C)(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: 16.602 ± 0.003 Å
• b: 10.086 ± 0.002 Å
• c: 22.554 ± 0.005 Å
• α: 90°
• β: 98.64 ± 0.03°
• γ: 90°
• Cell volume: 3733.8 ± 1.3 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: 0.1498
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No