Information card for entry 4505751

Structure parameters

• Common name: Ni(CNedt)2, Me3NH
• Chemical name: bis(1-cyano-1,2-ethylenedithiolato)nickelate trimethylammonium
• Formula: C9 H12 N3 Ni S4
• Calculated formula: C9 H12 N3 Ni S4
• SMILES: [Ni]12(SC=C(S1)C#N)SC(=CS2)C#N.[NH+](C)(C)C
• Title of publication: Bifurcated Hydrogen Bonds as a Key Feature in the Solid State Organization of Paramagnetic Dithiolene Complexes
• Authors of publication: Fourmigué, Marc; Mézière, Cécile; Dolou, Sébastien
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 805
• a: 8.9923 ± 0.0008 Å
• b: 15.603 ± 0.0019 Å
• c: 10.8481 ± 0.001 Å
• α: 90°
• β: 112.439 ± 0.01°
• γ: 90°
• Cell volume: 1406.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No