Information card for entry 4126929

Structure parameters

• Formula: C111 H138 N7 P Y3
• Calculated formula: C111 H138 N7 P Y3
• SMILES: [Y]1234([CH3][Y]567([C]82([Y]2([CH3]1)([c]15c(cccc1)[P]8)([CH3]6)[N](=C(c1ccccc1)N2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)=[N]4c1c(cccc1C)C)[N](=C(c1ccccc1)N7c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[N](=C(c1ccccc1)N3c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: An Unprecedented Reaction Mode of phosphorus in phosphinidene rare-earth complex: a joint experimental-theoretical study.
• Authors of publication: Tian, Haiwen; Hong, Jianquan; Wang, Kai; Del Rosal, Iker; Maron, Laurent; Zhou, Xigeng; Zhang, Lixin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.401 ± 0.006 Å
• b: 21.019 ± 0.008 Å
• c: 22.18 ± 0.008 Å
• α: 104.401 ± 0.006°
• β: 110.072 ± 0.006°
• γ: 90.263 ± 0.007°
• Cell volume: 6500 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2006
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.3023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No