Information card for entry 4067418

Structure parameters

• Formula: C46 H55 Fe N4 Sc Si2
• Calculated formula: C46 H55 Fe N4 Sc Si2
• SMILES: [Sc]1(N2c3c(c4c(C2c2[n]1c(c1ccccc1)ccc2)cccc4)cccc3)(N([Si](C(C)(C)C)(C)C)[c]12[Fe]3456789%10[cH]2[cH]7[cH]6[cH]13)N([Si](C(C)(C)C)(C)C)[c]14[cH]5[cH]%10[cH]9[cH]81
• 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: 9.9201 ± 0.0008 Å
• b: 12.3794 ± 0.001 Å
• c: 18.301 ± 0.002 Å
• α: 102.853 ± 0.001°
• β: 101.442 ± 0.001°
• γ: 103.688 ± 0.001°
• Cell volume: 2052.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No