Information card for entry 2236543

Structure parameters

• Chemical name: 5a-Butyl-1,3,8,10-tetrachloro-7,13-bis(4-nitrobenzoyl)-5a,6a,12a,12b- tetrahydro-7<i>H</i>,13<i>H</i>-thieno[2,3-<i>b</i>:4,5- <i>b</i>']bis(1,4-benzoxazine)
• Formula: C34 H24 Cl4 N4 O8 S
• Calculated formula: C34 H24 Cl4 N4 O8 S
• Title of publication: 5a-Butyl-1,3,8,10-tetrachloro-7,13-bis(4-nitrobenzoyl)-5a,6a,12a,12b-tetrahydro-7<i>H</i>,13<i>H</i>-thieno[2,3-<i>b</i>:4,5-<i>b</i>']bis(1,4-benzoxazine)
• Authors of publication: Tang, Kai; Kastner, Margaret E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2647 - o2648
• a: 12.855 ± 0.003 Å
• b: 10.139 ± 0.001 Å
• c: 27.845 ± 0.005 Å
• α: 90°
• β: 100.23 ± 0.02°
• γ: 90°
• Cell volume: 3571.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes