Information card for entry 4067423

Structure parameters

• Formula: C52 H86 Fe2 N8 Sc2 Si4
• Calculated formula: C52 H86 Fe2 N8 Sc2 Si4
• SMILES: [cH]12[cH]3[Fe]456789%101[cH]1[cH]4[cH]%10[c]8([cH]91)N([Sc]1(N([c]5([cH]26)[cH]37)[Si](C)(C)C(C)(C)C)N2C=CN(C2=[Sc]2(N([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]9[cH]%10[cH]84)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C=CN(C=12)C)C)[Si](C)(C)C(C)(C)C
• Title of publication: Coupling of Aromatic N-Heterocycles Mediated by Group 3 Complexes
• Authors of publication: Carver, Colin T.; Williams, Bryan N.; Ogilby, Kevin R.; Diaconescu, Paula L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 835
• a: 10.821 ± 0.002 Å
• b: 12.104 ± 0.004 Å
• c: 13.158 ± 0.002 Å
• α: 108.41 ± 0.003°
• β: 111.857 ± 0.002°
• γ: 96.849 ± 0.003°
• Cell volume: 1461.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No