Information card for entry 7120559

Structure parameters

• Formula: C44 H46 Fe2 Y2
• Calculated formula: C44 H46 Fe2 Y2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Y]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C)[c]1([cH]8[cH]7[cH]6[cH]51)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: 11.4603 ± 0.0011 Å
• b: 8.7867 ± 0.0008 Å
• c: 17.6568 ± 0.0017 Å
• α: 90°
• β: 105.777 ± 0.01°
• γ: 90°
• Cell volume: 1711 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0629
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No