Information card for entry 4120406

Structure parameters

• Formula: C60 H81 B Fe K O12 P2
• Calculated formula: C60 H81 B Fe K O12 P2
• SMILES: [Fe]12([P](c3c(cccc3)[B]2(c2ccccc2[P]1(C(C)C)C(C)C)c1ccccc1)(C(C)C)C(C)C)(C#[O])C#[O].[K]12345678([O]9CC[O]2CC[O]1CC[O]4c1c([O]3CC9)cccc1)[O]1CC[O]8CC[O]7CC[O]6c2ccccc2[O]5CC1
• 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: 16.736 ± 0.003 Å
• b: 11.266 ± 0.002 Å
• c: 31.692 ± 0.009 Å
• α: 90°
• β: 92.526 ± 0.01°
• γ: 90°
• Cell volume: 5970 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No