Information card for entry 2300751

Structure parameters

• Formula: C7 H9 Br0.5 N Ni0.25
• Calculated formula: C7 H8 Br0.5 N Ni0.25
• Title of publication: Electron-density analysis of halide...halide through-space magnetic exchange
• Authors of publication: Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 363 - 373
• a: 11.7571 ± 0.0001 Å
• b: 11.7571 ± 0.0001 Å
• c: 10.1909 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.68 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No