Information card for entry 4088813

Structure parameters

• Formula: C59 H66 B Fe N3 O2
• Calculated formula: C59 H66 B Fe N3 O2
• SMILES: [Fe]123([N](=C(C)c4[n]1c(ccc4)C(=[N]2c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)[O]=C(O3)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactivity of (Pyridine-Diimine)Fe Alkyl Complexes with Carbon Dioxide
• Authors of publication: Lau, Ka-Cheong; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3658
• a: 12.574 ± 0.0008 Å
• b: 12.6375 ± 0.0008 Å
• c: 31.638 ± 0.0019 Å
• α: 90°
• β: 96.473 ± 0.002°
• γ: 90°
• Cell volume: 4995.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No