Information card for entry 4101647

Structure parameters

• Formula: C52 H73 Fe N4 O Sc Si2
• Calculated formula: C52 H73 Fe N4 O Sc Si2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Si](C)(C)C(C)(C)C)[Sc]12(N3C(=CC(C=C3)Cc3cc(cc(c3)C)C)c3[n]1cccc3)[O]1CCCC1)[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: 11.4536 ± 0.0019 Å
• b: 14.49 ± 0.002 Å
• c: 16.233 ± 0.003 Å
• α: 97.87 ± 0.002°
• β: 98.337 ± 0.002°
• γ: 106.382 ± 0.002°
• Cell volume: 2512.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No