Information card for entry 7720589

Structure parameters

• Formula: C12 H10 Br4 Fe O2 Se2
• Calculated formula: C12 H10 Br4 Fe O2 Se2
• Title of publication: Chalcogen bond activation in cation radical salts of naphthalene peri-diselenides with S = 5/2 magnetic anions
• Authors of publication: Pariyacheri Padikkal, Hrudya; Jeannin, Olivier; Rouzières, Mathieu; Clérac, Rodolphe; Jeon, Ie-Rang; Fourmigué, Marc
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 6.9157 ± 0.0005 Å
• b: 24.6933 ± 0.0019 Å
• c: 10.9028 ± 0.0007 Å
• α: 90°
• β: 102.701 ± 0.003°
• γ: 90°
• Cell volume: 1816.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No