Information card for entry 7216996

Structure parameters

• Formula: C12 H10 Cl2 N6 S2 Zn
• Calculated formula: C12 H10 Cl2 N6 S2 Zn
• SMILES: c12c(cccc1[NH2][Zn](Cl)(Cl)[NH2]c1c3c(ccc1)nsn3)nsn2
• Title of publication: Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering
• Authors of publication: Bashirov, Denis A.; Sukhikh, Taisiya S.; Kuratieva, Natalia V.; Chulanova, Elena A.; Yushina, Irina V.; Gritsan, Nina P.; Konchenko, Sergey N.; Zibarev, Andrey V.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 54
• Pages of publication: 28309
• a: 27.5548 ± 0.0008 Å
• b: 4.6491 ± 0.0002 Å
• c: 12.4548 ± 0.0004 Å
• α: 90°
• β: 102.699 ± 0.001°
• γ: 90°
• Cell volume: 1556.49 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No