Information card for entry 4083775

Structure parameters

• Formula: C23 H40 B Cl Fe N6
• Calculated formula: C23 H40 B Cl Fe N6
• SMILES: [Fe]1(Cl)(=C2N([BH2]N3C=1N(C=C3)C(C)(C)C)C=CN2C(C)(C)C)=C1N(C=CN1C(C)C)C(C)C
• Title of publication: Low-Coordinate Iron(II) Complexes of a Bulky Bis(carbene)borate Ligand
• Authors of publication: Lee, Wei-Tsung; Jeon, Ie-Rang; Xu, Song; Dickie, Diane A.; Smith, Jeremy M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5654
• a: 9.4787 ± 0.001 Å
• b: 11.2847 ± 0.0013 Å
• c: 14.3606 ± 0.0017 Å
• α: 78.561 ± 0.006°
• β: 85.785 ± 0.006°
• γ: 85.576 ± 0.006°
• Cell volume: 1498.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No