Information card for entry 2213005

Structure parameters

• Chemical name: 2-amino-1-(4-fluorobenzyl)pyridinium bis(1,2-dicyanoethane-1,2-dithiolato-κ^2^S,S')nickelate(III)
• Formula: C20 H12 F N6 Ni S4
• Calculated formula: C20 H12 F N6 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(C#N)=C(S2)C#N.[n+]1(c(N)cccc1)Cc1ccc(F)cc1
• Title of publication: 2-Amino-1-(4-fluorobenzyl)pyridinium bis(1,2-dicyanoethane-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III)
• Authors of publication: Chun-Lin Ni; Jia-Rong Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m959 - m961
• a: 7.577 ± 0.001 Å
• b: 12.788 ± 0.002 Å
• c: 23.542 ± 0.003 Å
• α: 90°
• β: 99.26 ± 0.01°
• γ: 90°
• Cell volume: 2251.4 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes