Information card for entry 7120560

Structure parameters

• Formula: C33 H37 N2 Y
• Calculated formula: C33 H37 N2 Y
• SMILES: [Y]123456789(=C%10N(C=CN%10c%10c(cc(cc%10C)C)C)c%10c(cc(cc%10C)C)C1)([c]1([cH]5[cH]4[cH]3[cH]21)C)[c]1([cH]6[cH]7[cH]8[cH]91)C
• Title of publication: Activation of C‒H bonds by rare-earth metallocene-butyl complexes
• Authors of publication: Layfield, Richard; Day, Benjamin M. Morgan; Guo, Fu-Sheng; Pugh, Thomas; Grindell, Richard
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 17.8886 ± 0.0016 Å
• b: 14.8409 ± 0.001 Å
• c: 22.412 ± 0.002 Å
• α: 90°
• β: 110.351 ± 0.01°
• γ: 90°
• Cell volume: 5578.6 ± 0.9 ų
• Cell temperature: 150.01 ± 0.12 K
• Ambient diffraction temperature: 150.01 ± 0.12 K
• Number of distinct elements: 4
• 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: 0.1318
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No