Information card for entry 2239052

Structure parameters

• Chemical name: 7-Nitro-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole
• Formula: C15 H9 N3 O2 S
• Calculated formula: C15 H9 N3 O2 S
• SMILES: n1c(cn2c3ccc(N(=O)=O)cc3sc12)c1ccccc1
• Title of publication: 7-Nitro-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole
• Authors of publication: Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o143 - o144
• a: 6.8068 ± 0.0003 Å
• b: 21.0244 ± 0.0009 Å
• c: 9.0699 ± 0.0004 Å
• α: 90°
• β: 105.077 ± 0.001°
• γ: 90°
• Cell volume: 1253.3 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes