Information card for entry 2007134

Structure parameters

• Chemical name: Bis[tetra-n-butylammonium]Bis[(4-cyanophenyl)dithocarbimato]Nickel(II)
• Formula: C48 H80 N6 Ni S4
• Calculated formula: C48 H80 N6 Ni S4
• SMILES: C([N+](CCCC)(CCCC)CCCC)CCC.[Ni]12(SC(=Nc3ccc(cc3)C#N)S1)SC(=Nc1ccc(cc1)C#N)S2.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: Bis(tetra-<i>n</i>-butylammonium) Bis[(4-cyanophenyl)dithiocarbimato(2‒)-<i>S</i>,<i>S</i>']nickel(II)
• Authors of publication: Steen B. Schougaard; Thomas Pittelkow; Frederik Krebs; Sine Larsen; Henning O. Sørensen; Daniel R. Greve; Thomas Bjørnholm
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 470 - 473
• a: 8.54 ± 0.003 Å
• b: 9.536 ± 0.002 Å
• c: 15.819 ± 0.006 Å
• α: 93.31 ± 0.02°
• β: 94.12 ± 0.03°
• γ: 90.67 ± 0.02°
• Cell volume: 1282.6 ± 0.7 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0607
• Goodness-of-fit parameter for all reflections: 2.474
• Goodness-of-fit parameter for significantly intense reflections: 2.639
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No