Information card for entry 2234030

Structure parameters

• Chemical name: Bis[(2-chloro-4-fluorobenzyl)triphenylphosphonium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
• Formula: C54 H40 Cl2 F2 N4 Ni P2 S6
• Calculated formula: C54 H40 Cl2 F2 N4 Ni P2 S6
• SMILES: c12c(nsn1)S[Ni]1(S2)Sc2c(nsn2)S1.c1(cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F)Cl.c1(cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F)Cl
• Title of publication: Bis[(2-chloro-4-fluorobenzyl)triphenylphosphonium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
• Authors of publication: Zeng, Zhou-Hua; Yang, Shui-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m239 - m240
• a: 9.4447 ± 0.0011 Å
• b: 12.1385 ± 0.0015 Å
• c: 13.1309 ± 0.0016 Å
• α: 71.447 ± 0.001°
• β: 83.601 ± 0.002°
• γ: 68.691 ± 0.002°
• Cell volume: 1329.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes