Information card for entry 4316553

Structure parameters

• Formula: C43 H64 N2.5 Ni2 O12 S20
• Calculated formula: C43 H64 N2.5 Ni2 O12 S20
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O1CCOCCOCCOCCOCCOCC1.O1CCOCCOCCOCCOCCOCC1.[NH3+][C@@H]1CCCC[C@H]1[NH3+].N#CC
• Title of publication: Asymmetrical [Ni(dmit)2]- Arrangements Induced by (1R,2R)-Cyclohexanediammonium - Crown Ether Supramolecules
• Authors of publication: Qiong Ye; Tomoyuki Akutagawa; Toru Endo; Shin-ichiro Noro; Takayoshi Nakamura; Ren-Gen Xiong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8591 - 8600
• a: 13.6381 ± 0.0003 Å
• b: 13.9684 ± 0.0003 Å
• c: 38.4431 ± 0.0007 Å
• α: 82.3647 ± 0.0007°
• β: 82.1529 ± 0.0009°
• γ: 63.9837 ± 0.0008°
• Cell volume: 6497.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No