Information card for entry 1551067

Structure parameters

• Formula: C46 H42 Cl Fe N3
• Calculated formula: C46 H42 Cl Fe N3
• SMILES: [Fe]1(Cl)(n2c(c3c(c4ccccc4)cc(c4ccccc4)cc3c3ccccc3)ccc2C=[N]1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Hydroboration of terminal olefins with pinacolborane catalyzed by new 2-iminopyrrolyl iron(II) complexes
• Authors of publication: Gomes, Pedro T.; Cruz, Tiago Carpinteiro; Pereira, Laura C. J.; Waerenborgh, João Carlos; Veiros, Luis F.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 20.583 ± 0.004 Å
• b: 11.705 ± 0.003 Å
• c: 19.314 ± 0.004 Å
• α: 90°
• β: 116.648 ± 0.006°
• γ: 90°
• Cell volume: 4158.9 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.2834
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No