Information card for entry 2242836

Structure parameters

• Chemical name: Bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
• Formula: C29 H30 N4 Ni O5 S2
• Calculated formula: C29 H30 N4 Ni O5 S2
• SMILES: [Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)([OH]C)[OH]C.OC
• Title of publication: Crystal structure of bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
• Authors of publication: Wellm, Carsten; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 299 - 303
• a: 12.0588 ± 0.0006 Å
• b: 7.5515 ± 0.0003 Å
• c: 33.0408 ± 0.0016 Å
• α: 90°
• β: 94.021 ± 0.004°
• γ: 90°
• Cell volume: 3001.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes