Information card for entry 4126926

Structure parameters

• Formula: C76 H99 N6 P Y2
• Calculated formula: C76 H99 N6 P Y2
• SMILES: [Y]1234([CH3][Y]567([c]82c(cccc8)P5C([N]47C(C)C)=[N]1C(C)C)[N](=C(c1ccccc1)N6c1c(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: 10.8763 ± 0.0014 Å
• b: 22.359 ± 0.003 Å
• c: 31.31 ± 0.004 Å
• α: 90°
• β: 107.442 ± 0.004°
• γ: 90°
• Cell volume: 7264 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2059
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No