Information card for entry 7242453

Structure parameters

• Formula: C20 H31 Br N Ni O6 S10
• Calculated formula: C20 H31 Br1.001 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: 11.1865 ± 0.0005 Å
• b: 12.1459 ± 0.0005 Å
• c: 13.7395 ± 0.0006 Å
• α: 65.63 ± 0.004°
• β: 81.204 ± 0.004°
• γ: 78.269 ± 0.004°
• Cell volume: 1659.95 ± 0.14 ų
• Cell temperature: 333 K
• Ambient diffraction temperature: 333 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: 0.0879
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No