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Information card for entry 1547651
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1547651.cif |
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Original paper (by DOI) | HTML |
Formula | C6 H6 B I O2 |
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Calculated formula | C6 H6 B I O2 |
SMILES | Ic1ccc(B(O)O)cc1 |
Title of publication | Abnormal Room Temperature Phosphorescence of Purely Organic Boron-Containing Compounds: the Relationship between the Emissive Behavior and the Molecular Packing, and the Potential Related Applications |
Authors of publication | Chai, Zhaofei; Wang, Can; Wang, Jinfeng; Liu, Fan; Xie, Yujun; Zhang, Yongzheng; Li, Jian-Rong Jeff; Li, Qianqian; Li, Zhen |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 19.531 ± 0.001 Å |
b | 18.4544 ± 0.0008 Å |
c | 9.7999 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3532.2 ± 0.4 Å3 |
Cell temperature | 294.84 ± 0.1 K |
Ambient diffraction temperature | 294.84 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.2134 |
Residual factor for significantly intense reflections | 0.1632 |
Weighted residual factors for significantly intense reflections | 0.4235 |
Weighted residual factors for all reflections included in the refinement | 0.4661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.551 |
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/1547651.html
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Users of the data should acknowledge the original authors of the
structural data.