Information card for entry 2227637

Structure parameters

• Chemical name: 1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Formula: C18 H10 Br F N Ni S10
• Calculated formula: C18 H10 Br F N Ni S10
• SMILES: [Ni]12(SC3=C(S2)SC(=S)S3)SC2=C(SC(=S)S2)S1.c1(ccc(c(c1)F)C[n+]1ccccc1)Br
• Title of publication: 1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: Zhang, Peng; Li, Kaihui; Mei, Chongzhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1367
• a: 6.2952 ± 0.0015 Å
• b: 9.716 ± 0.002 Å
• c: 11.482 ± 0.003 Å
• α: 65.953 ± 0.004°
• β: 77.592 ± 0.004°
• γ: 88.498 ± 0.004°
• Cell volume: 624.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes