Information card for entry 4080215

Structure parameters

• Formula: C96.5 H124 N6 P4 S4 Si4 Y2
• Calculated formula: C86 H112 N6 P4 S4 Si4 Y2
• SMILES: C12P(c3ccccc3)(c3ccccc3)=[N]([Y]3452([N](=P1(c1ccccc1)c1ccccc1)[Si](C)(C)C)[S]=C1N(C(C)(C)C)[Y]267([S]51)(C(P(c1ccccc1)(c1ccccc1)=[N]2[Si](C)(C)C)P(=[N]6[Si](C)(C)C)(c1ccccc1)c1ccccc1)[S]=C(N3C(C)(C)C)[S]47)[Si](C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Reactivity of the Yttrium Alkyl Carbene Complex [Y(BIPM)(CH2C6H5)(THF)] (BIPM = {C(PPh2NSiMe3)2})2‒: From Insertions, Substitutions, and Additions to Nontypical Transformations
• Authors of publication: Mills, David P.; Soutar, Lyndsay; Cooper, Oliver J.; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1251
• a: 11.87174 ± 0.00019 Å
• b: 18.9361 ± 0.0003 Å
• c: 22.0918 ± 0.0004 Å
• α: 90°
• β: 97.8907 ± 0.0015°
• γ: 90°
• Cell volume: 4919.31 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No