Information card for entry 7219383

Structure parameters

• Formula: C59 H80 Ni O2 P4
• Calculated formula: C59 H80 Ni O2 P4
• SMILES: [Ni]1([P](Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)Cc2c(O[P]1(c1ccccc1)c1ccccc1)c(cc(c2)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C
• Title of publication: Synthesis of [POCOP]-Pincer Iron and Cobalt Complexes via Csp3-H Activation and Catalytic Application of Iron Hydride in Hydrosilylation Reactions
• Authors of publication: huang, shaofeng; zhao, hua; Li, Xiaoyan; wang, lin; Sun, Hongjian
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.26 ± 0.0005 Å
• b: 14.5978 ± 0.0006 Å
• c: 15.3049 ± 0.0007 Å
• α: 96.364 ± 0.003°
• β: 92.785 ± 0.003°
• γ: 118.212 ± 0.003°
• Cell volume: 2771.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No