Information card for entry 4120408

Structure parameters

• Formula: C38 H59 B Fe O2 P2 Si2
• Calculated formula: C38 H59 B Fe O2 P2 Si2
• SMILES: [Fe]12([P](c3ccccc3[B](C=2O[Si](C)(C)C)(c2ccccc2)c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)#CO[Si](C)(C)C
• Title of publication: A CO-Derived Iron Dicarbyne That Releases Olefin upon Hydrogenation
• Authors of publication: Daniel L. M. Suess; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12580 - 12583
• a: 12.6336 ± 0.0012 Å
• b: 18.0101 ± 0.0017 Å
• c: 18.2534 ± 0.0013 Å
• α: 90.693 ± 0.002°
• β: 103.06 ± 0.003°
• γ: 90.701 ± 0.003°
• Cell volume: 4045 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No