Information card for entry 4101655

Structure parameters

• Formula: C37 H54 Fe N5 Si2 Y
• Calculated formula: C37 H54 Fe N5 Si2 Y
• SMILES: c1[n](cccc1)[Y]1(N([c]23[cH]4[Fe]56789%102([cH]3[cH]7[cH]49)[c]2([cH]5[cH]%10[cH]8[cH]62)N1[Si](C)(C(C)(C)C)C)[Si](C)(C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1
• 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: 27.282 ± 0.003 Å
• b: 13.0297 ± 0.0015 Å
• c: 14.8077 ± 0.0017 Å
• α: 90°
• β: 99.407 ± 0.001°
• γ: 90°
• Cell volume: 5193 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No