Information card for entry 4077461

Structure parameters

• Formula: C15 H15 F3 Fe2 N2 O6 S
• Calculated formula: C15 H15 F3 Fe2 N2 O6 S
• SMILES: [Fe]12([Fe]3([S](C)[C]1(C(F)(F)F)=[C]23C(=[N+](C)C)N(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Carbon−Fluorine Bond Cleavages and Organoiron Ring Transformations: Reaction of a Perfluorosulfanylvinyldiiron(I) Complex with Amines
• Authors of publication: Guennou-de Cadenet, Karine; Rumin, René; Pétillon, François Y.; Muir, Kenneth W.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1912
• a: 8.324 ± 0.001 Å
• b: 14.841 ± 0.003 Å
• c: 16.296 ± 0.002 Å
• α: 90°
• β: 93.01 ± 0.007°
• γ: 90°
• Cell volume: 2010.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2896
• Residual factor for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections: 0.4648
• Weighted residual factors for significantly intense reflections: 0.3092
• Goodness-of-fit parameter for all reflections: 0.869
• Goodness-of-fit parameter for significantly intense reflections: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No