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Information card for entry 1554234
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Coordinates | 1554234.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 H2 N2 O0 |
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Calculated formula | C3 H2 N2 |
SMILES | N#CCC#N |
Title of publication | Unexpected room-temperature phosphorescence from a non-aromatic, low molecular weight, pure organic molecule through the intermolecular hydrogen bond |
Authors of publication | Fang, Manman; Yang, Jie; Xiang, Xueqin; Xie, Yujun; Dong, Yongqiang; Peng, Qian; Li, Qianqian; Li, Zhen |
Journal of publication | Materials Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 2 |
Journal issue | 11 |
Pages of publication | 2124 |
a | 6.094 ± 0.005 Å |
b | 7.56 ± 0.006 Å |
c | 9.327 ± 0.006 Å |
α | 90° |
β | 124.18 ± 0.04° |
γ | 90° |
Cell volume | 355.5 ± 0.5 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0756 |
Residual factor for significantly intense reflections | 0.0655 |
Weighted residual factors for significantly intense reflections | 0.1843 |
Weighted residual factors for all reflections included in the refinement | 0.1913 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/1554234.html
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structural data.