Information card for entry 2200100

Structure parameters

• Common name: Bis(methylperthiocarboxylato)nickel(II)
• Formula: C4 H6 Ni S6
• Calculated formula: C4 H6 Ni S6
• SMILES: C1(SS[Ni]2([S]=1)[S]=C(C)SS2)C
• Title of publication: On the reaction of nickel(II) ions with thiolacetic acid
• Authors of publication: Mahmoudkhani, Amir H.; Langer, Vratislav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: m92 - m94
• a: 5.3169 ± 0.0003 Å
• b: 6.1524 ± 0.0003 Å
• c: 15.9722 ± 0.0008 Å
• α: 90°
• β: 92.5 ± 0.01°
• γ: 90°
• Cell volume: 521.98 ± 0.05 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes