Information card for entry 4067420

Structure parameters

• Formula: C46 H55 Fe N4 Sc Si2
• Calculated formula: C46 H55 Fe N4 Sc Si2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N1[Si](C)(C)C(C)(C)C)[c]2([cH]5[cH]6[cH]7[cH]82)N([Si](C)(C)C(C)(C)C)[Sc]12[n]1c(C3N2c2c4ccccc4ccc2CC=3)cccc1c1ccccc1
• 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: 9.7843 ± 0.0015 Å
• b: 14.976 ± 0.002 Å
• c: 19.261 ± 0.003 Å
• α: 90.224 ± 0.002°
• β: 97.913 ± 0.002°
• γ: 108.405 ± 0.002°
• Cell volume: 2649.1 ± 0.7 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: 0.0795
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No