Information card for entry 2208345

Structure parameters

• Chemical name: Bis[(4-bromobenzyl)triphenylphosphonium] bis(1,2-dicyanoethane-1,2-dithiolato-κ^2^S,S')nickel(II) monohydrate
• Formula: C58 H44 Br2 N4 Ni O P2 S4
• Calculated formula: C58 H44 Br2 N4 Ni O P2 S4
• Title of publication: Bis[(4-bromobenzyl)triphenylphosphonium] bis(1,2-dicyanoethane-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II) monohydrate
• Authors of publication: Shui-Bin Yang; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m483 - m485
• a: 10.896 ± 0.002 Å
• b: 11.047 ± 0.002 Å
• c: 11.753 ± 0.002 Å
• α: 82.251 ± 0.01°
• β: 84.3 ± 0.01°
• γ: 84 ± 0.01°
• Cell volume: 1388.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes