Information card for entry 4130415

Structure parameters

• Formula: C39 H60 Fe O3 P2
• Calculated formula: C39 H60 Fe O3 P2
• SMILES: C(#[O])[Fe]1([P]23CCCC/C=C/CCCC[P]1(CCCC/C=C/CCCC3)CCCC/C=C/CCCC2)(C#[O])C#[O].c1ccccc1
• 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: 15.835 ± 0.002 Å
• b: 15.835 ± 0.002 Å
• c: 27.47 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5965.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No