Information card for entry 2005750

Structure parameters

• Chemical name: 6-(N'-Benzoylimino)-5H-benzimidazo[2,1-b][1,3,5]benzothiadiazepine
• Formula: C21 H14 N4 O S
• Calculated formula: C21 H14 N4 O S
• SMILES: s1c2nc3ccccc3n2c(=N\C(=O)c2ccccc2)\[nH]c2c1cccc2
• Title of publication: 12-(<i>N</i>-Benzoylimino)-11,12-dihydrobenzimidazo[2,1-<i>b</i>][1,3,5]benzothiadiazepine
• Authors of publication: Song, C. E.; Jin, B. W.; Jeong, J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3131 - 3133
• a: 12.334 ± 0.002 Å
• b: 11.742 ± 0.003 Å
• c: 13.236 ± 0.002 Å
• α: 90°
• β: 116.9 ± 0.01°
• γ: 90°
• Cell volume: 1709.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.1068
• Goodness-of-fit parameter for all reflections: 1.148
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No