Information card for entry 2221016

Structure parameters

• Chemical name: <i>n</i>-Undecanyl 2-(4-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Formula: C26 H38 Br N O S2
• Calculated formula: C26 H38 Br N O S2
• SMILES: Brc1ccc(NC2=C(C(=O)CC(C2)(C)C)C(=S)SCCCCCCCCCCC)cc1
• Title of publication: <i>n</i>-Undecanyl 2-(4-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Authors of publication: El Ashry, El Sayed H.; Amer, Mohammed R.; Shah, M. Raza; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o600
• a: 8.0469 ± 0.0002 Å
• b: 11.8346 ± 0.0003 Å
• c: 14.9374 ± 0.0003 Å
• α: 95.863 ± 0.001°
• β: 95.414 ± 0.002°
• γ: 106.595 ± 0.001°
• Cell volume: 1344.7 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes