Information card for entry 4126931

Structure parameters

• Formula: C104 H130 Lu3 N6 P S4
• Calculated formula: C104 H130 Lu3 N6 P S4
• SMILES: [Lu]123([S]4C5=C(c6c(cccc6)P5C)[S]5[Lu]67([CH3][Lu]854([N](=C(c4ccccc4)N8c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[S]26)([N](=C(c2ccccc2)N7c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[S]3C)[N](=C(c2ccccc2)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 15.272 ± 0.004 Å
• b: 15.635 ± 0.004 Å
• c: 26.536 ± 0.006 Å
• α: 79.553 ± 0.003°
• β: 73.921 ± 0.003°
• γ: 76.979 ± 0.003°
• Cell volume: 5884 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0965
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No