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Information card for entry 1518413
Preview
| Coordinates | 1518413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H39 N7 O5 |
|---|---|
| Calculated formula | C41 H39 N7 O5 |
| SMILES | O1c2c(ccc(N(CC)CC)c2)C2(N(/N=C/c3cc(/N=N/c4ccc(N(=O)=O)cc4)ccc3O)C(=O)c3c2cccc3)c2c1cc(N(CC)CC)cc2 |
| Title of publication | An azodye-rhodamine-based fluorescent and colorimetric probe specific for the detection of Pd(2+) in aqueous ethanolic solution: synthesis, XRD characterization, computational studies and imaging in live cells. |
| Authors of publication | Mahapatra, Ajit Kumar; Manna, Saikat Kumar; Maiti, Kalipada; Mondal, Sanchita; Maji, Rajkishor; Mandal, Debasish; Mandal, Sukhendu; Uddin, Md Raihan; Goswami, Shyamaprosad; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | The Analyst |
| Year of publication | 2015 |
| Journal volume | 140 |
| Journal issue | 4 |
| Pages of publication | 1229 - 1236 |
| a | 10.244 ± 0.001 Å |
| b | 13.8307 ± 0.0014 Å |
| c | 14.5665 ± 0.0014 Å |
| α | 72.3415 ± 0.0018° |
| β | 70.128 ± 0.0018° |
| γ | 75.9246 ± 0.0018° |
| Cell volume | 1826.7 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1274 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2493 |
| Weighted residual factors for all reflections included in the refinement | 0.2907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518413.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518413.cif |
| 130906 | 2015-02-04 | cif/ Updating files of 1518413 Original log message: Adding full bibliography for 1518413.cif. |
1518413.cif |
| 128565 | 2014-12-13 | cif/ Adding structures of 1518413 via cif-deposit CGI script. |
1518413.cif |
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