Information card for entry 7216997

Structure parameters

• Formula: C6 H3 N3 O2 S
• Calculated formula: C6 H3 N3 O2 S
• SMILES: O=N(=O)c1cccc2nsnc12
• 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: 4.6171 ± 0.0002 Å
• b: 9.9885 ± 0.0004 Å
• c: 14.8728 ± 0.0006 Å
• α: 90°
• β: 98.403 ± 0.001°
• γ: 90°
• Cell volume: 678.54 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0368
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0839
• 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