Information card for entry 4101652

Structure parameters

• Formula: C44 H62 Fe La N3 O Si2
• Calculated formula: C44 H62 Fe La N3 O Si2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Si](C)(C)C(C)(C)C)[La]1(N2C(c3c(C=C2)cccc3)=Cc2cc(cc(c2)C)C)[O]2CCCC2)[c]2([cH]5[cH]6[cH]7[cH]82)N1[Si](C)(C)C(C)(C)C
• Title of publication: Dearomatization reactions of N-heterocycles mediated by group 3 complexes.
• Authors of publication: Miller, Kevin L.; Williams, Bryan N.; Benitez, Diego; Carver, Colin T.; Ogilby, Kevin R.; Tkatchouk, Ekaterina; Goddard, 3rd, William A.; Diaconescu, Paula L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 342 - 355
• a: 45.634 ± 0.013 Å
• b: 9.376 ± 0.003 Å
• c: 20.379 ± 0.006 Å
• α: 90°
• β: 99.243 ± 0.003°
• γ: 90°
• Cell volume: 8606 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No