Information card for entry 2311574

Structure parameters

• Chemical name: Tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol pentasolvate
• Formula: C31 H44 N10 Ni O5 S6
• Calculated formula: C31 H44 N10 Ni O5 S6
• SMILES: [Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)[n]1ccc(cc1)C(=S)N.OC.OC.OC.OC.OC
• Title of publication: Crystal structures of (aceto-nitrile-κ<i>N</i>)tris-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)cobalt(II) aceto-nitrile disolvate and tetra-kis-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)nickel(II) methanol penta-solvate.
• Authors of publication: Neumann, Tristan; Jess, Inke; Näther, Christian
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 7
• Pages of publication: 964 - 969
• a: 10.452 ± 0.0003 Å
• b: 14.5934 ± 0.0004 Å
• c: 15.058 ± 0.0005 Å
• α: 101.553 ± 0.002°
• β: 97.105 ± 0.002°
• γ: 106.417 ± 0.002°
• Cell volume: 2118.43 ± 0.12 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: 0.0469
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No