Information card for entry 4105820

Structure parameters

• Formula: C40 H63 Fe O P3 Si2
• Calculated formula: C40 H63 Fe O P3 Si2
• SMILES: [Fe]123([Si](c4c([P]3(C(C)C)C(C)C)cccc4)(c3ccccc3[P]1(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)#CO[Si](C)(C)C
• Title of publication: Silylation of Iron-Bound Carbon Monoxide Affords a Terminal Fe Carbyne
• Authors of publication: Yunho Lee; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4438 - 4446
• a: 11.0922 ± 0.0004 Å
• b: 17.9941 ± 0.001 Å
• c: 20.9965 ± 0.0009 Å
• α: 90°
• β: 94.549 ± 0.002°
• γ: 90°
• Cell volume: 4177.6 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No