Information card for entry 7216995

Structure parameters

• Formula: C6 H5 N3 S
• Calculated formula: C6 H5 N3 S
• SMILES: n1snc2c(N)cccc12
• 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: 12.9346 ± 0.0004 Å
• b: 21.7846 ± 0.0008 Å
• c: 4.7923 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.35 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No