Information card for entry 4086247

Structure parameters

• Formula: C54 H72 B2 Fe N6 O1.5
• Calculated formula: C54 H72 B2 Fe N6 O1.5
• SMILES: [Fe]1234(=C5N(C=CN5[B](N5C=1N(C=C5)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)c1c(cc(cc1C)C)C)[H]C(C)[B](CC)(C(C)[H]3)[H]4.O1CCCC1.O1CCCC1
• 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: 13.6785 ± 0.0007 Å
• b: 17.1727 ± 0.0009 Å
• c: 22.6227 ± 0.0011 Å
• α: 90°
• β: 91.8844 ± 0.0017°
• γ: 90°
• Cell volume: 5311.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0916
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections: 0.2181
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No