Information card for entry 2204562

Structure parameters

• Chemical name: Bis(1H-benzotriazole-κN^3^)bis(isothiocyanato-κN)zinc(II) 1H-benzotriazole hemisolvate
• Formula: C17 H12.5 N9.5 S2 Zn
• Calculated formula: C17 H12.5 N9.5 S2 Zn
• SMILES: [Zn]([n]1n[nH]c2c1cccc2)([n]1n[nH]c2c1cccc2)(N=C=S)N=C=S.n1n[nH]c2c1cccc2
• Title of publication: Bis(1<i>H</i>-benzotriazole-κ<i>N</i>^3^)bis(isothiocyanato-κ<i>N</i>)zinc(II) 1<i>H</i>-benzotriazole hemisolvate
• Authors of publication: Ai-Hua Yuan; Hu Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1565 - m1567
• a: 14.9344 ± 0.0012 Å
• b: 9.216 ± 0.0006 Å
• c: 30.256 ± 0.003 Å
• α: 90°
• β: 97.811 ± 0.002°
• γ: 90°
• Cell volume: 4125.7 ± 0.6 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 5
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes