Information card for entry 4067417

Structure parameters

• Formula: C33 H54 Fe N3 O Sc Si2
• Calculated formula: C33 H54 Fe N3 O Sc Si2
• SMILES: [Sc]1([n]2c(cccc2C1)C)(N([Si](C(C)(C)C)(C)C)[c]12[Fe]3456789%10[cH]1[cH]3[cH]%10[cH]62)(N([Si](C(C)(C)C)(C)C)[c]17[cH]4[cH]5[cH]9[cH]81)[O]1CCCC1
• 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: 10.0439 ± 0.0014 Å
• b: 12.1154 ± 0.0017 Å
• c: 29.315 ± 0.004 Å
• α: 90°
• β: 95.686 ± 0.001°
• γ: 90°
• Cell volume: 3549.7 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No