Information card for entry 4105821

Structure parameters

• Formula: C69 H66 B F24 Fe O P3 Si
• Calculated formula: C69 H66 B F24 Fe O P3 Si
• SMILES: [Fe]123([P](C(C)C)(c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)C(C)C)C#[O].[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• 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: 12.9938 ± 0.0003 Å
• b: 38.3547 ± 0.0008 Å
• c: 14.3803 ± 0.0003 Å
• α: 90°
• β: 92.432 ± 0.001°
• γ: 90°
• Cell volume: 7160.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No