Information card for entry 4105822

Structure parameters

• Formula: C68 H65 B Cl F24 Fe P3 Si
• Calculated formula: C70.5 H72 B Cl F24.02 Fe P3 Si
• SMILES: [Fe]123([P](c4ccccc4[Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)Cl.[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.CCCCC
• 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: 12.7131 ± 0.0002 Å
• b: 16.3092 ± 0.0003 Å
• c: 19.1176 ± 0.0004 Å
• α: 106.247 ± 0.001°
• β: 100.47 ± 0.001°
• γ: 100.089 ± 0.001°
• Cell volume: 3633.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No