Information card for entry 8106318

Structure parameters

• Formula: C24 H22 N12 S2 Zn
• Calculated formula: C24 H22 N12 S2 Zn
• SMILES: [Zn]([n]1ccn(c1C)Cn1nnc2c1cccc2)([n]1ccn(c1C)Cn1nnc2c1cccc2)(N=C=S)N=C=S
• Title of publication: Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imdazol)-κN}-dithiocyano-κN-zinc(II) C24H22N12S2Zn
• Authors of publication: Yang, Hai-Yan; Zhao, Yao-Min; He, Fang; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 839 - 841
• a: 27.6123 ± 0.0009 Å
• b: 9.6238 ± 0.0004 Å
• c: 21.1748 ± 0.0008 Å
• α: 90°
• β: 101.088 ± 0.004°
• γ: 90°
• Cell volume: 5521.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No