Information card for entry 7062920

Structure parameters

• Formula: C17 H21 Br0.4 I0.6 N5 Ni S4
• Calculated formula: C17 H21 Br0.4 I0.6 N5 Ni S4
• Title of publication: Halogen substitution effects on crystal structures and magnetic properties in nickel dithiolate molecular crystals
• Authors of publication: Chen, Xuan-Rong; Chen, Xiao-Yu; Wei, Yi-Ting; Yu, Yan-She; Xu, Jing-Wen; Lai, Jia; Yao, Yu-Feng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 1678 - 1687
• a: 7.426 ± 0.007 Å
• b: 11.935 ± 0.013 Å
• c: 14.696 ± 0.015 Å
• α: 73.51 ± 0.06°
• β: 86.69 ± 0.04°
• γ: 82.94 ± 0.05°
• Cell volume: 1239 ± 2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No