Information card for entry 7031537

Structure parameters

• Formula: C27 H22 Cl8 Fe2 O5 S8
• Calculated formula: C24 H8 Cl8 Fe2 S8
• SMILES: c12c(c(ccc1Cl)Cl)S[Fe]13([S]2[Fe]24([S]3c3c(c(ccc3Cl)Cl)S2)Sc2c(ccc(c2S4)Cl)Cl)Sc2c(ccc(c2S1)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: 10.59 ± 0.002 Å
• b: 10.871 ± 0.001 Å
• c: 14.426 ± 0.004 Å
• α: 68.868 ± 0.017°
• β: 82.287 ± 0.018°
• γ: 74.817 ± 0.008°
• Cell volume: 1493.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No