Information card for entry 4305308

Structure parameters

• Formula: C36 H54 N Ni O6 S10
• Calculated formula: C36 H54 N Ni O6 S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@H]3[C@@H]1CCCC3)CCCC2.[NH3+]C12CC3CC(C1)CC(C2)C3
• Title of publication: Solid-State Molecular Rotators of Anilinium and Adamantylammonium in [Ni(dmit)2]- Salts with Diverse Magnetic Properties
• Authors of publication: Tomoyuki Akutagawa; Daisuke Sato; Hiroyuki Koshinaka; Masaaki Aonuma; Shin-ichiro Noro; Sadamu Takeda; Takayoshi Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5951 - 5962
• a: 13.77 ± 0.003 Å
• b: 15.988 ± 0.004 Å
• c: 19.762 ± 0.005 Å
• α: 90°
• β: 92.027 ± 0.008°
• γ: 90°
• Cell volume: 4348 ± 1.8 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No