Information card for entry 4305305

Structure parameters

• Formula: C32 H35 N Ni O6 S10
• Calculated formula: C32 H35 N Ni O6 S10
• SMILES: C12S[Ni]3(SC=2SC(=S)S1)SC1=C(S3)SC(=S)S1.c1(ccccc1)[NH3+].C1COCCOc2c(OCCOCCOc3c(O1)cccc3)cccc2
• 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: 22.846 ± 0.005 Å
• b: 8.0691 ± 0.002 Å
• c: 21.662 ± 0.004 Å
• α: 90°
• β: 101.702 ± 0.005°
• γ: 90°
• Cell volume: 3910.3 ± 1.5 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No