Information card for entry 4120403

Structure parameters

• Formula: C33 H41 B Fe O3 P2
• Calculated formula: C33 H41 B Fe O3 P2
• SMILES: [Fe]12([P](C(C)C)(c3c(cccc3)[B]2(c2c([P]1(C(C)C)C(C)C)cccc2)c1ccccc1)C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: A CO-Derived Iron Dicarbyne That Releases Olefin upon Hydrogenation
• Authors of publication: Daniel L. M. Suess; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12580 - 12583
• a: 10.1059 ± 0.0005 Å
• b: 16.9341 ± 0.0007 Å
• c: 18.0259 ± 0.0009 Å
• α: 90°
• β: 92.838 ± 0.002°
• γ: 90°
• Cell volume: 3081.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No