Information card for entry 2211379

Structure parameters

• Chemical name: 2-(4-Amino-3-iodophenyl)-1,3-benzothiazole
• Formula: C13 H9 I N2 S
• Calculated formula: C13 H9 I N2 S
• SMILES: Ic1c(N)ccc(c1)c1sc2ccccc2n1
• Title of publication: 2-(4-Amino-3-iodophenyl)-1,3-benzothiazole
• Authors of publication: Wang, Wu-Shang; Gao, Min; Chen, Xiangji; Liu, Boli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5668 - o5669
• a: 7.8023 ± 0.0003 Å
• b: 8.7783 ± 0.0004 Å
• c: 18.5532 ± 0.001 Å
• α: 90°
• β: 97.446 ± 0.004°
• γ: 90°
• Cell volume: 1260.01 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes