Information card for entry 4101651

Structure parameters

• Formula: C39 H62 Fe N3 O2 Si2 Y
• Calculated formula: C39 H62 Fe N3 O2 Si2 Y
• 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: 10.065 ± 0.003 Å
• b: 29.126 ± 0.007 Å
• c: 14.029 ± 0.004 Å
• α: 90°
• β: 100.204 ± 0.003°
• γ: 90°
• Cell volume: 4047.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No