Information card for entry 7062922

Structure parameters

• Formula: C17 H21 Br N5 Ni S4
• Calculated formula: C17 H21 Br 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: 14.747 ± 0.002 Å
• b: 7.7614 ± 0.0011 Å
• c: 21.932 ± 0.004 Å
• α: 90°
• β: 109.168 ± 0.005°
• γ: 90°
• Cell volume: 2371.1 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No