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Information card for entry 4517506
Preview
| Coordinates | 4517506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H8 Cl4 F6 N4 O |
|---|---|
| Calculated formula | C15 H8 Cl4 F6 N4 O |
| Title of publication | Tandem Detection of Sub-Nano Molar Level CN– and Hg2+ in Aqueous Medium by a Suitable Molecular Sensor: A Viable Solution for Detection of CN– and Development of the RGB-Based Sensory Device |
| Authors of publication | Mondal, Amita; Hazra, Abhijit; Chakrabarty, Jitamanyu; Bose K, Jagadeesh C.; Banerjee, Priyabrata |
| Journal of publication | ACS Omega |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 6576 - 6587 |
| a | 12.627 ± 0.004 Å |
| b | 16.99 ± 0.005 Å |
| c | 4.5162 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 968.9 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517506.cif |
| 257076 | 2020-10-04 | cif/ Updating files of 4517506 Original log message: Adding full bibliography for 4517506.cif. |
4517506.cif |
| 250045 | 2020-04-04 | cif/ Updating files of 4517506 Original log message: Adding full bibliography for 4517506.cif. |
4517506.cif |
| 249572 | 2020-03-21 | cif/ Adding structures of 4517506 via cif-deposit CGI script. |
4517506.cif |
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Users of the data should acknowledge the original authors of the
structural data.