Information card for entry 4101648

Structure parameters

• Formula: C49 H63 Fe N4 Si2 Y
• Calculated formula: C49 H63 Fe N4 Si2 Y
• SMILES: [Y]1(N([Si](C)(C)C(C)(C)C)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]23456789[cH]3[cH]7[cH]9[cH]2[c]38N1[Si](C)(C)C(C)(C)C)([n]1c(c2ccccc2cc1C)Cc1ccccc1)[n]1cc2ccccc2cc1C
• 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: 14.3694 ± 0.0013 Å
• b: 16.5282 ± 0.0014 Å
• c: 19.6525 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4667.5 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No