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Information card for entry 2021633
Preview
Coordinates | 2021633.cif |
---|---|
Structure factors | 2021633.hkl |
Original IUCr paper | HTML |
Chemical name | (1<i>E</i>,4<i>E</i>)-1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one |
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Formula | C17 H12 F2 O |
Calculated formula | C17 H12 F2 O |
Title of publication | ss-NMR and single-crystal X-ray diffraction in the elucidation of a new polymorph of bischalcone (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one |
Authors of publication | Ferreira, Lívia O. A.; Valdo, Ana Karoline S. M.; Nascimento Neto, José Antônio; Ribeiro, Leandro; da Silva, Jefferson R. D.; Queiroz Jr., Luiz H. K.; Perez, Caridad N.; Martins, Felipe T. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 6 |
a | 30.184 ± 0.003 Å |
b | 5.8907 ± 0.0005 Å |
c | 7.7144 ± 0.0006 Å |
α | 90° |
β | 98.04 ± 0.005° |
γ | 90° |
Cell volume | 1358.2 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1166 |
Weighted residual factors for all reflections included in the refinement | 0.1287 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
215301 (current) | 2019-05-18 | cif/ hkl/ Adding structures of 2021633 via cif-deposit CGI script. |
2021633.cif 2021633.hkl |
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Users of the data should acknowledge the original authors of the
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