Information card for entry 4302890

Structure parameters

• Common name: Tetrabutylammonium tetrathiocyanato nickalate(II)
• Chemical name: Tetrabutylammonium tetrathiocyanato nickalate(II)
• Formula: C53 H108 N8 Ni S5
• Calculated formula: C53 H108 N8 Ni S5
• SMILES: [Ni](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Color Properties and Structural Phase Transition in Penta- And Hexacoordinate Isothiocyanato Ni(II) Compounds
• Authors of publication: T. V. Brinzari; C. Tian; G. J. Halder; J. L. Musfeldt; M.-H. Whangbo; J. A. Schlueter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7650 - 7658
• a: 22.2269 ± 0.0008 Å
• b: 24.5812 ± 0.0009 Å
• c: 25.0002 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13659.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No