Information card for entry 4105819

Structure parameters

• Formula: C49 H78 Fe Na O4 P3 Si
• Calculated formula: C49 H78 Fe Na O4 P3 Si
• SMILES: [Fe]123(C#[O][Na]([O]4CCCC4)([O]4CCCC4)[O]4CCCC4)[P](c4c(cccc4)[Si]3(c3ccccc3[P]1(C(C)C)C(C)C)c1ccccc1[P]2(C(C)C)C(C)C)(C(C)C)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: 17.9012 ± 0.0007 Å
• b: 17.9012 ± 0.0007 Å
• c: 13.0887 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3632.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No