Information card for entry 4316554

Structure parameters

• Formula: C58 H88 N2 Ni2 O12 S20
• Calculated formula: C58 H88 N2 Ni2 O12 S20
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1[C@@H]2[C@H](OCCOCCO[C@H]3CCCC[C@H]3OCCOCC1)CCCC2.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@H]3[C@@H]1CCCC3)CCCC2.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[NH3+][C@H]1[C@H]([NH3+])CCCC1
• 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: 13.8573 ± 0.0008 Å
• b: 14.2894 ± 0.0007 Å
• c: 22.551 ± 0.0011 Å
• α: 102.252 ± 0.0014°
• β: 92.9166 ± 0.0017°
• γ: 114.742 ± 0.0018°
• Cell volume: 3913.7 ± 0.4 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: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No