Information card for entry 7224517

Structure parameters

• Chemical name: Tetrakisvinylpyridine bisisothiocyanato nickel(II) phenanthrene.benzene
• Formula: C80 H72 N12 Ni2 S4
• Calculated formula: C80 H72 N12 Ni2 S4
• Title of publication: Werner clathrate formation with polyaromatic hydrocarbons: comparison of different crystallisation methods
• Authors of publication: Wicht, Merrill M.; Su, Hong; Báthori, Nikoletta B.; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2509
• a: 10.4819 ± 0.0009 Å
• b: 16.8458 ± 0.0014 Å
• c: 22.569 ± 0.0019 Å
• α: 100.059 ± 0.002°
• β: 100.131 ± 0.002°
• γ: 102.908 ± 0.002°
• Cell volume: 3727.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No