Information card for entry 4130417

Structure parameters

• Formula: C45 H84 Fe O3 P2
• Calculated formula: C45 H84 Fe O3 P2
• SMILES: C(#[O])[Fe]1(C#[O])([P]23CCCCCCCCCCCCCC[P]1(CCCCCCCCCCCCCC3)CCCCCCCCCCCCCC2)C#[O]
• Title of publication: Gyroscope-Like Complexes Based on Dibridgehead Diphosphine Cages That Are Accessed by Three-Fold Intramolecular Ring Closing Metatheses and Encase Fe(CO)3, Fe(CO)2(NO)(+), and Fe(CO)3(H)(+) Rotators.
• Authors of publication: Lang, Georgette M.; Shima, Takanori; Wang, Leyong; Cluff, Kyle J.; Skopek, Katrin; Hampel, Frank; Blümel, Janet; Gladysz, John A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7649 - 7663
• a: 21.5104 ± 0.0008 Å
• b: 13.9765 ± 0.0006 Å
• c: 18.3436 ± 0.0008 Å
• α: 90°
• β: 122.839 ± 0.002°
• γ: 90°
• Cell volume: 4633.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No