Information card for entry 2233587

Structure parameters

• Chemical name: (<i>E</i>)-5-(2-Chlorophenyl)-7-ethyl-2-oxo-2,3-dihydro-1<i>H</i>-thieno[2,3-<i>e</i>][1,4]diazepin-4-ium 2,4,6-trinitrophenolate
• Formula: C21 H16 Cl N5 O8 S
• Calculated formula: C21 H16 Cl N5 O8 S
• Title of publication: (<i>E</i>)-5-(2-Chlorophenyl)-7-ethyl-2-oxo-2,3-dihydro-1<i>H</i>-thieno[2,3-<i>e</i>][1,4]diazepin-4-ium 2,4,6-trinitrophenolate
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o516 - o517
• a: 10.5704 ± 0.0002 Å
• b: 20.0667 ± 0.0005 Å
• c: 11.3741 ± 0.0002 Å
• α: 90°
• β: 110.666 ± 0.001°
• γ: 90°
• Cell volume: 2257.35 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes