Information card for entry 2108977

Structure parameters

• Formula: C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75
• Calculated formula: C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75
• Title of publication: Preliminary observations of the interplay of radiation damage with spin crossover
• Authors of publication: Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3 Part 1
• a: 7.3806 ± 0.0002 Å
• b: 7.3806 ± 0.0002 Å
• c: 31.5783 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1489.71 ± 0.09 ų
• Cell temperature: 257 ± 2 K
• Ambient diffraction temperature: 257 ± 2 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.78405 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes