Information card for entry 7242441

Structure parameters

• Formula: C20 H31 Br N Ni O6 S10
• Calculated formula: C20 H31 Br0.9999 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: 11.1201 ± 0.0005 Å
• b: 12.1021 ± 0.0005 Å
• c: 13.7058 ± 0.0007 Å
• α: 65.393 ± 0.005°
• β: 80.958 ± 0.004°
• γ: 78.454 ± 0.004°
• Cell volume: 1637.39 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0881
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No