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Information card for entry 7131269
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7131269.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | difluoroboron-1-(1-ethyl-1H-pyrrol-2-yl)-3-oxo-3-(1-(thiophen-2-yl)-1H-pyrrol-2-yl)prop-2-en-1-one |
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Formula | C17 H15 B F2 N2 O2 S |
Calculated formula | C17 H15 B F2 N2 O2 S |
SMILES | s1c(n2cccc2C2=[O][B](F)(F)OC(=C2)c2n(CC)ccc2)ccc1 |
Title of publication | Rotors tailoring molecular stacking for constructing multi-stimuli-responsive luminescent materials. |
Authors of publication | Liu, Zheng-Fei; Zeng, Lan; Niu, Li-Ya; Yang, Qing-Zheng |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2023 |
Journal volume | 59 |
Journal issue | 17 |
Pages of publication | 2453 - 2456 |
a | 7.3035 ± 0.0002 Å |
b | 9.1624 ± 0.0003 Å |
c | 12.5664 ± 0.0003 Å |
α | 76.416 ± 0.002° |
β | 89.655 ± 0.002° |
γ | 79.328 ± 0.002° |
Cell volume | 802.63 ± 0.04 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0336 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.0858 |
Weighted residual factors for all reflections included in the refinement | 0.0865 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7131269.html
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Users of the data should acknowledge the original authors of the
structural data.