Information card for entry 4108743

Structure parameters

• Formula: C62 H47 B F25 Fe2 I O4
• Calculated formula: C62 H47 B F25 Fe2 I O4
• SMILES: [I]([Fe]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C#[O])[Fe]1234(C#[O])([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C#[O].FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F.Fc1ccccc1
• Title of publication: Cationic Terminal Gallylene Complexes by Halide Abstraction: Coordination Chemistry of a Valence Isoelectronic Analogue of CO and N2
• Authors of publication: Natalie D. Coombs; Dragoslav Vidovic; Joanna K. Day; Amber L. Thompson; Delphine D. Le Pevelen; Andreas Stasch; William Clegg; Luca Russo; Louise Male; Michael B. Hursthouse; David J. Willock; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16111 - 16124
• a: 18.6058 ± 0.0002 Å
• b: 16.364 ± 0.0002 Å
• c: 21.0354 ± 0.0002 Å
• α: 90°
• β: 93.6797 ± 0.0006°
• γ: 90°
• Cell volume: 6391.35 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No