Information card for entry 7031538

Structure parameters

• Formula: C19 H4 Cl4 Fe3 O7 S4
• Calculated formula: C19 H4 Cl4 Fe3 O7 S4
• SMILES: c12c(ccc(c1[S]1[Fe]3456([S]2[Fe]3(C#[O])(C#[O])(C#[O])[S]5c2c(c(ccc2Cl)Cl)[S]4[Fe]16(C#[O])(C#[O])C#[O])C#[O])Cl)Cl
• Title of publication: New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mössbauer, magnetic, electrochemical and theoretical studies.
• Authors of publication: Bruña, Sonia; Cuadrado, Isabel; Delgado, Esther; Gómez-García, Carlos J; Hernández, Diego; Hernández, Elisa; Llusar, Rosa; Martín, Avelino; Menéndez, Nieves; Polo, Victor; Zamora, Félix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13187 - 13195
• a: 8.735 ± 0.006 Å
• b: 15.412 ± 0.008 Å
• c: 19.541 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No