Information card for entry 7250647

Structure parameters

• Formula: C22 H16 Cl Hg N2 S16 Se2
• Calculated formula: C22 H16 Cl Hg N2 S16 Se2
• Title of publication: One-dimensional antiferromagnetic chain in the cation radical salt α-(BEDT-TTF)2Hg(SeCN)2Cl
• Authors of publication: Henderson, A.; Razpopov, A.; Biswas, S.; Valentí, R.; Cui, H.; Kato, R.; Wei, K.; van Tol, J.; Siegrist, T.; Schlueter, J. A.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 2805 - 2809
• a: 8.3995 ± 0.0004 Å
• b: 10.924 ± 0.0005 Å
• c: 38.1055 ± 0.0019 Å
• α: 90°
• β: 96.154 ± 0.001°
• γ: 90°
• Cell volume: 3476.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No