Information card for entry 4101654

Structure parameters

• Formula: C57 H70 Fe N5 Si2 Y
• Calculated formula: C57 H70 Fe N5 Si2 Y
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Si](C)(C)C(C)(C)C)[Y]12([NH](N1c1ccccc1)c1ccccc1)[n]1ccc3ccccc3c1Cc1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)N2[Si](C)(C)C(C)(C)C.c1(ccccc1)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: 39.536 ± 0.004 Å
• b: 47.303 ± 0.004 Å
• c: 11.3457 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21218 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No