Information card for entry 2226491

Structure parameters

• Chemical name: 1-[1-(4-Bromophenyl)ethylidene]-4-(2,4-dimethoxyphenyl)thiosemicarbazide
• Formula: C17 H18 Br N3 O2 S
• Calculated formula: C17 H18 Br N3 O2 S
• SMILES: Brc1ccc(/C(=N/NC(=S)Nc2ccc(OC)cc2OC)C)cc1
• Title of publication: 1-[1-(4-Bromophenyl)ethylidene]-4-(2,4-dimethoxyphenyl)thiosemicarbazide
• Authors of publication: Yaqub, Muhammad; Pervez, Humayun; Arif, Nadia; Tahir, M. Nawaz; Hussain, Mazhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1696
• a: 5.839 ± 0.0002 Å
• b: 30.3335 ± 0.0011 Å
• c: 9.9423 ± 0.0004 Å
• α: 90°
• β: 94.91 ± 0.002°
• γ: 90°
• Cell volume: 1754.49 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes