Information card for entry 2017055

Structure parameters

• Chemical name: 3,5-bis[(<i>E</i>)-5-bromo-2-thienylidene]-1-methyl-4-piperidone
• Formula: C16 H13 Br2 N O S2
• Calculated formula: C16 H13 Br2 N O S2
• SMILES: CN1CC(=C\c2ccc(s2)Br)/C(=O)/C(=C/c2ccc(s2)Br)C1
• Title of publication: From small structural modifications to adjustment of structurally dependent properties: 1-methyl-3,5-bis[(<i>E</i>)-2-thienylidene]-4-piperidone and 3,5-bis[(<i>E</i>)-5-bromo-2-thienylidene]-1-methyl-4-piperidone
• Authors of publication: Tongwa, Paul; Kinnibrugh, Tiffany L.; Kicchaiahgari, Geetha R.; Khrustalev, Victor N.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o155 - o159
• a: 23.222 ± 0.003 Å
• b: 5.884 ± 0.0007 Å
• c: 23.994 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3278.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes