Information card for entry 4120404

Structure parameters

• Formula: C32 H41 B Fe O2 P2
• Calculated formula: C32 H41 B Fe O2 P2
• SMILES: [Fe]123([P](c4c(cccc4)[B]3([C]32=CC=CC=C3[P]1(C(C)C)C(C)C)c1ccccc1)(C(C)C)C(C)C)(C#[O])C#[O]
• 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: 16.8731 ± 0.001 Å
• b: 9.0298 ± 0.0005 Å
• c: 21.5015 ± 0.0012 Å
• α: 90°
• β: 110.704 ± 0.002°
• γ: 90°
• Cell volume: 3064.4 ± 0.3 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: 0.0927
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No