Information card for entry 4331342

Structure parameters

• Formula: C18 H33 N6 Ni P5 S17
• Calculated formula: C18 H33 N6 Ni P5 S17
• SMILES: [Ni]1234(S[P@@]5(=S)S[P@@](=S)(S1)S[S]2S5)SP1(=S)SP(=S)(S3)SP(S1)(=S)S4.n1(c[n+](cc1)C)CC.n1(c[n+](cc1)C)CC.n1(c[n+](cc1)C)CC
• Title of publication: Ionothermal Synthesis of Four New Nickel Thiophosphate Anions: [Ni(P2S8)2]2-, [Ni(P3S9)(P2S8)]3-, [Ni(P3S9)2]4-, and [(NiP3S8)4(PS4)]7-
• Authors of publication: Jason A. Cody; Kenneth B. Finch; Gilbert J. Reynders; Grant C. B. Alexander; Hyung G. Lim; Christian Näther; Wolfgang Bensch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13357 - 13362
• a: 11.8394 ± 0.0002 Å
• b: 20.0693 ± 0.0003 Å
• c: 56.7184 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13476.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No