Information card for entry 7215410

Structure parameters

• Formula: C26 H31 N2 Ni O6 S10
• Calculated formula: C26 H31 N2 Ni O6 S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O1CCOCCOCCOCCOCCOCC1.[NH3+]c1ccc(CC#N)cc1
• Title of publication: Structural phase transition due to the flexible supramolecule of (4-cyanomethylanilinium)([18]crown-6) in [Ni(dmit)2]− crystal
• Authors of publication: Ye, Qiong; Akutagawa, Tomoyuki; Ye, Heng-Yun; Hang, Tian; Ge, Jia-Zhen; Xiong, Ren-Gen; Noro, Shin-ichiro; Nakamura, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 6185
• a: 16.075 ± 0.003 Å
• b: 25.415 ± 0.004 Å
• c: 35.366 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14449 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No