Information card for entry 4105818

Structure parameters

• Formula: C43 H60 Fe O P3 Si
• Calculated formula: C43 H60 Fe O P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)C#[O].c1ccccc1
• 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: 12.7826 ± 0.0003 Å
• b: 15.4624 ± 0.0003 Å
• c: 20.46 ± 0.0004 Å
• α: 90°
• β: 91.789 ± 0.001°
• γ: 90°
• Cell volume: 4041.94 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No