Information card for entry 7224514

Structure parameters

• Chemical name: Tetrakisvinylpyridine bisisothiocyanato nickel(II) diazulene
• Formula: C50 H44 N6 Ni S2
• Calculated formula: C50 H44 N6 Ni S2
• 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: 16.7378 ± 0.0012 Å
• b: 16.1297 ± 0.0012 Å
• c: 16.4588 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4443.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No