Information card for entry 2232606

Structure parameters

• Chemical name: (1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato- κ^2^<i>S</i>,<i>S</i>')(thiocyanato-κ<i>N</i>)(triphenylphosphane)nickel(II)
• Formula: C29 H25 N2 Ni P S3
• Calculated formula: C29 H25 N2 Ni P S3
• SMILES: C(=N[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C(N2CCc3ccccc3C2)S1)=S
• Title of publication: (1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato-κ^2^<i>S</i>,<i>S</i>')(thiocyanato-κ<i>N</i>)(triphenylphosphane)nickel(II)
• Authors of publication: Valarmathi, P.; Thirumaran, S.; Selvanayagam, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1882
• a: 13.7981 ± 0.0004 Å
• b: 13.1429 ± 0.0004 Å
• c: 14.9447 ± 0.0004 Å
• α: 90°
• β: 91.693 ± 0.002°
• γ: 90°
• Cell volume: 2708.99 ± 0.14 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes