Information card for entry 4316555

Structure parameters

• Formula: C52 H67 N3 Ni2 O12 S20
• Calculated formula: C52 H67 N3 Ni2 O12 S20
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1c2c(OCCOCCOCCOCCOCC1)cccc2.O1CCOCCOc2c(OCCOCCOCC1)cccc2.N#CC.[NH3+][C@@H]1CCCC[C@H]1[NH3+]
• 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: 11.8981 ± 0.0005 Å
• b: 12.7022 ± 0.0007 Å
• c: 23.688 ± 0.001 Å
• α: 97.926 ± 0.002°
• β: 91.603 ± 0.001°
• γ: 95.911 ± 0.002°
• Cell volume: 3523.7 ± 0.3 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: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No