Information card for entry 4086245

Structure parameters

• Formula: C74 H56 B2 F20 Fe N6 O3
• Calculated formula: C74 H56 B2 F20 Fe N6 O3
• SMILES: [Fe]12(=C3N(C=CN3[B](N3C=1N(C=C3)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCCCC
• Title of publication: Low-Valent Iron Carbonyl Complexes with a Tripodal Carbene Ligand
• Authors of publication: Hickey, Anne K.; Chen, Chun-Hsing; Pink, Maren; Smith, Jeremy M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4560
• a: 17.6558 ± 0.0013 Å
• b: 15.2049 ± 0.0012 Å
• c: 26.623 ± 0.002 Å
• α: 90°
• β: 105.822 ± 0.002°
• γ: 90°
• Cell volume: 6876.3 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0796
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No