Information card for entry 2239814

Structure parameters

• Chemical name: Bis[1-(naphthalen-1-ylmethyl)pyridinium] bis(2,2-dicyanoethene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Formula: C40 H28 N6 Ni S4
• Calculated formula: C40 H28 N6 Ni S4
• SMILES: C1(=C(C#N)C#N)S[Ni]2(S1)SC(=C(C#N)C#N)S2.c1ccc2ccccc2c1C[n+]1ccccc1.c1ccc2ccccc2c1C[n+]1ccccc1
• Title of publication: Crystal structure of bis[1-(naphthalen-1-ylmethyl)pyridinium] bis(2,2-dicyanoethene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Authors of publication: Zhang, Miao; Xiong, Xu-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 115 - 117
• a: 11.876 ± 0.003 Å
• b: 9.025 ± 0.003 Å
• c: 17.465 ± 0.005 Å
• α: 90°
• β: 91.808 ± 0.004°
• γ: 90°
• Cell volume: 1871 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes