Information card for entry 4126927

Structure parameters

• Formula: C119 H140 N6 P2 S2 Y3
• Calculated formula: C119 H140 N6 P2 S2 Y3
• SMILES: [Y]1234([c]56[Y]78([N](=C(c9ccccc9)N7c7c(C(C)C)cccc7C(C)C)c7c(C(C)C)cccc7C(C)C)([P]([Y]79%10([c]%11([c]17cccc%11)[P]39C)([N](c1c(C(C)C)cccc1C(C)C)=C(c1ccccc1)N%10c1c(C(C)C)cccc1C(C)C)[S]8c1ccccc1)(C)c5cccc6)[S]4c1ccccc1)[N](=C(c1ccccc1)N2c1c(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: 13.5557 ± 0.0015 Å
• b: 15.3382 ± 0.0017 Å
• c: 30.529 ± 0.003 Å
• α: 85.788 ± 0.002°
• β: 79.912 ± 0.002°
• γ: 70.459 ± 0.002°
• Cell volume: 5888.7 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No