Information card for entry 2012116

Structure parameters

• Chemical name: bis(Isothiocyanato-(1,10-Phenanthroline))-nickel(ii)
• Formula: C26 H16 N6 Ni S2
• Calculated formula: C26 H16 N6 Ni S2
• SMILES: [Ni]12([n]3cccc4c3c3[n]1cccc3cc4)(N=C=S)([n]1cccc3c1c1c(ccc[n]21)cc3)N=C=S
• 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: 13.018 ± 0.003 Å
• b: 10.116 ± 0.002 Å
• c: 17.536 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2309.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes