Information card for entry 4126932

Structure parameters

• Formula: C109 H131 N6 P Y3
• Calculated formula: C109 H131 N6 P Y3
• SMILES: [Y]1234([CH3][Y]567([CH3][Y]89([c]%1015[c](cccc%10)P49)([C]26#Cc1ccccc1)[N](=C(c1ccccc1)N8c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[N](=C(c1ccccc1)N7c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[N](=C(c1ccccc1)N3c1c(C(C)C)cccc1C(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: 16.134 ± 0.007 Å
• b: 16.74 ± 0.007 Å
• c: 23.731 ± 0.01 Å
• α: 77.644 ± 0.005°
• β: 74.669 ± 0.005°
• γ: 69.197 ± 0.005°
• Cell volume: 5727 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1781
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No