Information card for entry 7209891

Structure parameters

• Formula: C26 H36 N Ni O7 S10
• Calculated formula: C26 H36 N Ni O7 S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O1CCOCCOCCOCCOCCOCC1.c1([NH3+])ccc(OCC)cc1
• Title of publication: Dielectric and structural phase transition of [Ni(dmit)2]− salt with (4-ethoxyanilinium)([18]crown-6) supramolecular cation
• Authors of publication: Ye, Qiong; Shi, Ping-Ping; Fu, Xue-Qun; Akutagawa, Tomoyuki; Nakamura, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5307
• a: 11.138 ± 0.006 Å
• b: 11.333 ± 0.006 Å
• c: 15.819 ± 0.008 Å
• α: 102.563 ± 0.002°
• β: 109.028 ± 0.005°
• γ: 99.004 ± 0.005°
• Cell volume: 1785.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No