Information card for entry 4519340

Structure parameters

• Formula: C42 H50 Fe N4
• Calculated formula: C42 H50 Fe N4
• SMILES: [Fe]12([N](c3c(C)cccc3C)=C(C)C=C(N1c1c(C)cccc1C)C)N(c1c(C)cccc1C)C(=CC(=[N]2c1c(C)cccc1C)C)C
• Title of publication: Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes, and Tertiary Siloxanes
• Authors of publication: Linford-Wood, Thomas G.; Mahon, Mary F.; Grayson, Matthew N.; Webster, Ruth L.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2979 - 2985
• a: 10.9682 ± 0.0001 Å
• b: 17.6194 ± 0.0002 Å
• c: 18.8246 ± 0.0002 Å
• α: 90°
• β: 95.32 ± 0.001°
• γ: 90°
• Cell volume: 3622.24 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No