Information card for entry 7203381

Structure parameters

• Formula: C20 H15 Br N Ni S6
• Calculated formula: C20 H15 Br N Ni S6
• Title of publication: Magnetic properties of RBzPy[Ni(?-tpdt)2] (R = H, Br, F): effects of cis?trans disorder
• Authors of publication: Belo, D.; Figueira, M. J.; Nunes, J. P. M.; Santos, I. C.; Pereira, L. C.; Gama, V.; Almeida, M.; Rovira, C.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2746
• a: 15.8727 ± 0.0007 Å
• b: 8.3021 ± 0.0004 Å
• c: 16.7073 ± 0.0007 Å
• α: 90°
• β: 90.279 ± 0.002°
• γ: 90°
• Cell volume: 2201.61 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0661
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No