Information card for entry 7715385

Structure parameters

• Formula: C41 H59 Fe N3 O4 Si
• Calculated formula: C41 H59 Fe N3 O4 Si
• SMILES: [Fe]12([N]([Si](C(C)(C)C)(C(C)(C)C)CN3C=2N(C(=C3C)C)c2c(cccc2C(C)C)C(C)C)=[CH]1c1ccc(cc1)C)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Iron complexes supported by silyl-NHC chelate ligands: synthesis and use for double hydroboration of nitriles.
• Authors of publication: Komuro, Takashi; Hayasaka, Kohei; Takahashi, Kasumi; Ishiwata, Nozomu; Yamauchi, Kota; Tobita, Hiromi; Hashimoto, Hisako
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4041 - 4047
• a: 13.5838 ± 0.0005 Å
• b: 8.8169 ± 0.0004 Å
• c: 33.9397 ± 0.0011 Å
• α: 90°
• β: 98.728 ± 0.004°
• γ: 90°
• Cell volume: 4017.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No