Information card for entry 7224513

Structure parameters

• Chemical name: Tetrakisvinylpyridine bisisothiocyanato nickel(II) dinaphthalene
• Formula: C50 H44 N6 Ni S2
• Calculated formula: C50 H44 N6 Ni S2
• SMILES: [Ni]([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)(N=C=S)N=C=S.c1cccc2ccccc12.c1cccc2ccccc12
• 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: 16.8137 ± 0.0018 Å
• b: 16.1198 ± 0.0019 Å
• c: 16.3865 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4441.3 ± 0.9 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: 0.0731
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No