Information card for entry 1551723

Structure parameters

• Chemical name: Dimethyldodecylhexadecylammonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Formula: C36 H64 N Ni S10
• Calculated formula: C36 H64 N Ni S10
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.C[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCCCCCC
• Title of publication: Crystal Structure of Dimethyldodecylhexadecylammonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: DAI, Kotaro; KUSUNOKI, Satoe; HIROTA, Mami; TOMONO, Kazuaki; MIYAMURA, Kazuo
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 35
• a: 7.6149 ± 0.0005 Å
• b: 12.2245 ± 0.0009 Å
• c: 24.2399 ± 0.0017 Å
• α: 84.575 ± 0.001°
• β: 87.967 ± 0.001°
• γ: 86.767 ± 0.001°
• Cell volume: 2241.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0833
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No