Information card for entry 7216998

Structure parameters

• Formula: C12 H8 N6 O2 S2
• Calculated formula: C12 H8 N6 O2 S2
• SMILES: s1nc2c(n1)c(N)ccc2.s1nc2c(n1)c(N(=O)=O)ccc2
• 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: 7.4742 ± 0.0002 Å
• b: 8.3487 ± 0.0003 Å
• c: 11.8518 ± 0.0004 Å
• α: 82.88 ± 0.002°
• β: 79.48 ± 0.002°
• γ: 69.068 ± 0.001°
• Cell volume: 677.74 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No