Information card for entry 2012115

Structure parameters

• Chemical name: bis(Isothiocyanato-(2,2'-Bipyridine))-nickel(ii)
• Formula: C22 H16 N6 Ni S2
• Calculated formula: C22 H16 N6 Ni S2
• SMILES: [Ni]12(N=C=S)(N=C=S)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1
• Title of publication: Comparative X-ray study of three nickel(II)‒thiocyanate compounds
• Authors of publication: Freire, Eleonora; Baggio, Sergio; Suescun, Leopoldo; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 905 - 908
• a: 16.647 ± 0.003 Å
• b: 16.385 ± 0.003 Å
• c: 8.053 ± 0.0016 Å
• α: 90°
• β: 98.08 ± 0.03°
• γ: 90°
• Cell volume: 2174.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No