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Information card for entry 7224134
Preview
| Coordinates | 7224134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H12 N2 O S |
|---|---|
| Calculated formula | C20 H12 N2 O S |
| SMILES | s1c2ccccc2nc1C1C(=N)Oc2c(C=1)c1ccccc1cc2 |
| Title of publication | Relay recognition of F¯ and a Nerve-agent Mimic diethyl cyano- phosphonate in mixed aqueous media: Discrimination of diethyl cyanophosphonate and diethyl chlorophosphate by cyclization induced fluorescence enhancement |
| Authors of publication | Goswami, Shyamaprosad; Das, Avijit Kumar; Quah, Ching Kheng; Fun, Hoong Kun |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 4.6985 ± 0.0004 Å |
| b | 16.2304 ± 0.0013 Å |
| c | 19.7042 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1502.6 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175827 (current) | 2016-02-04 | cif/ Adding structures of 7224134 via cif-deposit CGI script. |
7224134.cif |
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Users of the data should acknowledge the original authors of the
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