Information card for entry 4350831

Structure parameters

• Formula: C19 H12 Br3 Co2 N7 S4
• Calculated formula: C19 H12 Br3 Co2 N7 S4
• Title of publication: Co(NCS)2 Chain Compound with Alternating 5- and 6-Fold Coordination: Influence of Metal Coordination on the Magnetic Properties
• Authors of publication: Michael Böhme; Michał Rams; Christoph Krebs; Sebastian Mangelsen; Inke Jess; Winfried Plass; Christian Näther
• Journal of publication: Inorganic Chemistry
• Year of publication: 2022
• Journal volume: 61
• Journal issue: 42
• Pages of publication: 16841 - 16855
• a: 7.05905 ± 0.00008 Å
• b: 16.33462 ± 0.00016 Å
• c: 11.25627 ± 0.0001 Å
• α: 90°
• β: 93.4026 ± 0.0009°
• γ: 90°
• Cell volume: 1295.64 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No