Information card for entry 2234447

Structure parameters

• Chemical name: Bis{<i>S</i>-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile monosolvate
• Formula: C42 H35 N7 S4 Zn
• Calculated formula: C42 H35 N7 S4 Zn
• SMILES: [Zn]1234([N](=C(c5[n]2cccc5)c2ccccc2)N=C(S1)SCc1ccccc1)[N](=C(c1[n]4cccc1)c1ccccc1)N=C(S3)SCc1ccccc1.CC#N
• Title of publication: Bis{<i>S</i>-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile monosolvate
• Authors of publication: Ravoof, Thahira B. 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: 4
• Pages of publication: m390 - m391
• a: 12.5918 ± 0.0003 Å
• b: 14.0025 ± 0.0003 Å
• c: 22.2129 ± 0.0005 Å
• α: 90°
• β: 100.429 ± 0.002°
• γ: 90°
• Cell volume: 3851.8 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes