Information card for entry 2243158

Structure parameters

• Chemical name: Bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)nickel(II)
• Formula: C30 H24 N6 Ni O2 S2
• Calculated formula: C30 H24 N6 Ni O2 S2
• SMILES: [Ni](N=C=S)(N=C=S)([N]#CC)([N]#CC)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Crystal structure, synthesis and thermal properties of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Wellm, Carsten; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1685 - 1688
• a: 7.2716 ± 0.0005 Å
• b: 10.4868 ± 0.0006 Å
• c: 10.8677 ± 0.0006 Å
• α: 65.54 ± 0.004°
• β: 88.893 ± 0.005°
• γ: 88.378 ± 0.005°
• Cell volume: 754.02 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes