Information card for entry 7104755

Structure parameters

• Formula: C64 H74 Fe O4
• Calculated formula: C64 H74 Fe O4
• SMILES: C(#[O])[Fe]12(C(=[O]1)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C(=[O]2)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Insertion reactions of a two-coordinate iron diaryl with dioxygen and carbon monoxide.
• Authors of publication: Ni, Chengbao; Power, Philip P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 37
• Pages of publication: 5543 - 5545
• a: 12.3259 ± 0.0008 Å
• b: 19.1534 ± 0.0012 Å
• c: 22.7301 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5366.2 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No