Information card for entry 7006809

Structure parameters

• Formula: C20 H11 F N5 Ni S4
• Calculated formula: C20 H11 F N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Fc1ccc(C[n+]2ccccc2)cc1
• Title of publication: Quasi-one-dimensional molecular magnets based on derivatives of (fluorobenzyl)pyridinium with the [M(mnt)2] monoanion (M = Ni, Pd or Pt; mnt2- = maleonitriledithiolate): syntheses, crystal structures and magnetic properties.
• Authors of publication: Ren, X. M.; Nishihara, S.; Akutagawa, T.; Noro, S.; Nakamura, T.; Fujita, W.; Awaga, K.; Ni, Z. P.; Xie, J. L.; Meng, Q. J.; Kremer, R. K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 1988 - 1994
• a: 12.112 ± 0.002 Å
• b: 25.875 ± 0.005 Å
• c: 7.323 ± 0.0015 Å
• α: 90°
• β: 101.72 ± 0.03°
• γ: 90°
• Cell volume: 2247.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No