Information card for entry 7232205

Structure parameters

• Formula: C45 H56 Ca Cl8 Fe2 O10 S8
• Calculated formula: C45 H56 Ca Cl8 Fe2 O10 S8
• Title of publication: Synthesis and structural characterization of transition metal dithiolene derivatives containing divalent metals as counter-cations
• Authors of publication: Castillo, Oscar; Delgado, Esther; Hernández, Diego; Hernández, Elisa; Martín, Avelino; Zamora, Félix
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1423
• a: 12.7382 ± 0.0014 Å
• b: 13.0035 ± 0.0011 Å
• c: 21.73 ± 0.004 Å
• α: 86.715 ± 0.012°
• β: 89.542 ± 0.012°
• γ: 63.187 ± 0.012°
• Cell volume: 3206.5 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No