Information card for entry 7010919

Structure parameters

• Formula: C26 H16 N10 Ni S2
• Calculated formula: C26 H16 N10 Ni S2
• SMILES: [Ni](N=C=S)([n]1cccc(c1)C#N)([n]1cc(ccc1)C#N)([n]1cc(ccc1)C#N)([n]1cc(ccc1)C#N)N=C=S
• Title of publication: Tetrakis(3-cyanopyridine)diisothiocyanatonickel(II) and its clathrates with EtOH and CH2Cl2: structures, thermal stabilities and enthalpies of guest release
• Authors of publication: Kilkenny, Mairi L.; Nassimbeni, Luigi R.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 3065 - 3068
• a: 20.439 ± 0.004 Å
• b: 10.413 ± 0.002 Å
• c: 12.946 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No