Information card for entry 4348007

Structure parameters

• Formula: C44 H46 N4 Ni3 S30
• Calculated formula: C44 H46 N4 Ni3 S30
• SMILES: C1(=S)SC2=C(S[Ni]3(S2)SC2=C(S3)SC(=S)S2)S1.[n+]1(ccc(N)cc1)CCCCCCCC.[Ni]12(SC3=C(S1)SC(=S)S3)SC1=C(S2)SC(=S)S1.C1(=S)SC2=C(S[Ni]3(S2)SC2=C(S3)SC(=S)S2)S1.[n+]1(ccc(N)cc1)CCCCCCCC
• Title of publication: Experimental and theoretical investigation of the magnetic and photoconductive nature of a novel two-dimensional, mixed-valence bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate molecular solid
• Authors of publication: Yang, Hao; Liu, Jian-Lan; Zhou, Lan-Cheng; Ren, Xiao-Ming
• Journal of publication: Inorg. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 426
• a: 11.6986 ± 0.0012 Å
• b: 12.1197 ± 0.0012 Å
• c: 14.0622 ± 0.0014 Å
• α: 109.91 ± 0.003°
• β: 105.249 ± 0.003°
• γ: 103.361 ± 0.003°
• Cell volume: 1691.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No