Information card for entry 7052160

Structure parameters

• Formula: C11 H13 Ni S4
• Calculated formula: C11 H13 Ni S4
• SMILES: [Ni]12345(SC6SCCCCSC=6S1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: The contrasted structural and magnetic behaviour of two single-component paramagnetic dithiolene complexes
• Authors of publication: Mitsushiro Nomura; Marc Fourmigué
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 528
• a: 8.5803 ± 0.0012 Å
• b: 11.9991 ± 0.0015 Å
• c: 12.9458 ± 0.0018 Å
• α: 90°
• β: 92.406 ± 0.017°
• γ: 90°
• Cell volume: 1331.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No