Information card for entry 7061593

Structure parameters

• Formula: C16 H10 Fe O3 S2
• Calculated formula: C16 H10 Fe O3 S2
• Title of publication: Metal–ligand bonding in tricarbonyliron(0) complexes bearing thiochalcone ligands
• Authors of publication: Matczak, Piotr; Kupfer, Stephan; Mlostoń, Grzegorz; Buday, Philipp; Görls, Helmar; Weigand, Wolfgang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 12924 - 12933
• a: 6.4288 ± 0.0004 Å
• b: 8.8456 ± 0.0005 Å
• c: 14.0419 ± 0.0009 Å
• α: 105.769 ± 0.003°
• β: 99.98 ± 0.003°
• γ: 99.222 ± 0.003°
• Cell volume: 738.5 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No