Information card for entry 4101653

Structure parameters

• Formula: C35 H57 Fe La N2 O Si2
• Calculated formula: C35 H57 Fe La N2 O Si2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Si](C)(C(C)(C)C)C)[La]123([O]4CCCC4)C[c]43cc(cc([cH]14)C)C)[c]1([cH]5[cH]6[cH]7[cH]18)N2[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: 19.018 ± 0.003 Å
• b: 17.284 ± 0.003 Å
• c: 11.281 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3708.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No