Information card for entry 2234839

Structure parameters

• Chemical name: Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
• Formula: C30 H28 N6 Ni S4
• Calculated formula: C30 H28 N6 Ni S4
• SMILES: [Ni]1234([N](=Cc5[n]2c(ccc5)C)N=C(S1)SCc1ccccc1)[N](=Cc1[n]4c(ccc1)C)N=C(S3)SCc1ccccc1
• Title of publication: Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
• Authors of publication: Ravoof, Thahira Begum S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m664
• a: 12.3544 ± 0.0009 Å
• b: 15.6411 ± 0.0006 Å
• c: 16.9333 ± 0.001 Å
• α: 69.52 ± 0.005°
• β: 87.516 ± 0.005°
• γ: 89.446 ± 0.005°
• Cell volume: 3062.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes