Information card for entry 7242446

Structure parameters

• Formula: C20 H31 Br N Ni O6 S10
• Calculated formula: C20 H31 Br N Ni O6 S10
• Title of publication: Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular ions in nickel dithiolate magnetic crystals
• Authors of publication: Hasuo, Naohiro; Takahashi, Kiyonori; Hisaki, Ichiro; Kokado, Kenta; Nakamura, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2756 - 2763
• a: 11.211 ± 0.0004 Å
• b: 12.1703 ± 0.0004 Å
• c: 13.7456 ± 0.0005 Å
• α: 65.635 ± 0.003°
• β: 81.252 ± 0.003°
• γ: 78.145 ± 0.003°
• Cell volume: 1667.21 ± 0.11 ų
• Cell temperature: 353 K
• Ambient diffraction temperature: 353 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No