Information card for entry 2226617

Structure parameters

• Chemical name: 2-[(1,3-benzothiazol-2-yl)iminomethyl]phenol
• Formula: C14 H10 N2 O S
• Calculated formula: C14 H10 N2 O S
• SMILES: s1c(/N=C/c2c(O)cccc2)nc2ccccc12
• Title of publication: A monoclinic modification of 2-[(1,3-benzothiazol-2-yl)iminomethyl]phenol
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tan, Kong Wai; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1826
• a: 8.6391 ± 0.0004 Å
• b: 6.2313 ± 0.0004 Å
• c: 11.4459 ± 0.0008 Å
• α: 90°
• β: 108.893 ± 0.001°
• γ: 90°
• Cell volume: 582.97 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes