Information card for entry 4120407

Structure parameters

• Formula: C92 H129 B Fe K2 O23 P2
• Calculated formula: C92 H129 B Fe K2 O23 P2
• SMILES: [Fe]12(C#[O])([P](c3c(cccc3)[B]2(c2ccccc2)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)C#[O].[K]12345678([O]9c%10c([O]3CC[O]7CC[O]2CC[O]4CC9)cccc%10)[O]2c3ccccc3[O]5CC[O]6CC[O]8CC[O]1CC2.[K]12345678([O]9c%10ccccc%10[O]1CC[O]8CC[O]6CC[O]5CC9)[O]1CC[O]2CC[O]7CC[O]4CC[O]3c2c1cccc2.O1CCCC1
• 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: 14.3954 ± 0.0014 Å
• b: 14.751 ± 0.0012 Å
• c: 24.5846 ± 0.0014 Å
• α: 96.728 ± 0.004°
• β: 96.954 ± 0.002°
• γ: 115.227 ± 0.002°
• Cell volume: 4604.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No