Information card for entry 7232202

Structure parameters

• Formula: C42 H44 Ba Cl8 Fe2 O6 S8
• Calculated formula: C42 H44 Ba Cl8 Fe2 O6 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: 10.672 ± 0.003 Å
• b: 10.887 ± 0.003 Å
• c: 25.613 ± 0.002 Å
• α: 94.871 ± 0.012°
• β: 97.871 ± 0.011°
• γ: 94.413 ± 0.015°
• Cell volume: 2925.3 ± 1.2 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: 0.134
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No