Information card for entry 2234033

Structure parameters

• Chemical name: {<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate
• Formula: C30 H30 N6 Ni O S4
• Calculated formula: C30 H30 N6 Ni O S4
• SMILES: C1=[N]2N=C(SCc3ccccc3)S[Ni]234([n]2c1cccc2C)[N](N=C(S3)SCc1ccccc1)=Cc1[n]4c(ccc1)C.O
• Title of publication: {<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate
• Authors of publication: Omar, Siti Aminah; Ravoof, Thahira B. S. A.; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m316 - m317
• a: 16.2165 ± 0.0005 Å
• b: 13.2474 ± 0.0003 Å
• c: 15.5935 ± 0.0003 Å
• α: 90°
• β: 111.404 ± 0.003°
• γ: 90°
• Cell volume: 3118.86 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes