Information card for entry 4067419

Structure parameters

• Formula: C48 H55 Fe N4 Sc Si2
• Calculated formula: C48 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]1c3c(cc4cccc(C5N2c2c(c6c5cccc6)cccc2)c14)cccc3
• 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: 18.4379 ± 0.0015 Å
• b: 13.7392 ± 0.0011 Å
• c: 17.178 ± 0.0014 Å
• α: 90°
• β: 93.435 ± 0.001°
• γ: 90°
• Cell volume: 4343.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No