Information card for entry 4519338

Structure parameters

• Formula: C29 H41 B Fe N2
• Calculated formula: C29 H41 B Fe N2
• SMILES: [Fe]12([H][B]3([H]1)C1CCCC3CCC1)[N](c1c(cccc1C)C)=C(C)C=C(N2c1c(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: 18.1664 ± 0.0002 Å
• b: 12.4604 ± 0.0002 Å
• c: 23.9387 ± 0.0003 Å
• α: 90°
• β: 94.823 ± 0.001°
• γ: 90°
• Cell volume: 5399.59 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No