Information card for entry 4085780

Structure parameters

• Formula: C36 H40 N2 Y2
• Calculated formula: C36 H40 N2 Y2
• SMILES: [Y]123456789%10([n]%11c([CH2]1[Y]1%12%13%14%15%16%17%18%19([n]%20c([CH2]%101)cc(cc%20C)C)([cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[cH]1[cH]%19[cH]%18[cH]%17[cH]%161)cc(cc%11C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: C‒H Bond Activation by σ-Bond Metathesis as a Versatile Route toward Highly Efficient Initiators for the Catalytic Precision Polymerization of Polar Monomers
• Authors of publication: Soller, Benedikt S.; Salzinger, Stephan; Jandl, Christian; Pöthig, Alexander; Rieger, Bernhard
• Journal of publication: Organometallics
• Year of publication: 2015
• Pages of publication: 150129130938007
• a: 11.9223 ± 0.0004 Å
• b: 22.3436 ± 0.0008 Å
• c: 12.782 ± 0.0004 Å
• α: 90°
• β: 113.273 ± 0.002°
• γ: 90°
• Cell volume: 3127.91 ± 0.19 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No