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Information card for entry 2021510
Preview
| Coordinates | 2021510.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)} |
|---|---|
| Formula | C40 H30 Cl4 N4 Na2 O6 |
| Calculated formula | C40 H30 Cl4 N4 Na2 O6 |
| SMILES | [Na]12(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2][Na]1(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2]2 |
| Title of publication | Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid |
| Authors of publication | Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 6.9518 ± 0.001 Å |
| b | 10.8369 ± 0.0016 Å |
| c | 13.5077 ± 0.0017 Å |
| α | 82.823 ± 0.006° |
| β | 83.7 ± 0.006° |
| γ | 71.92 ± 0.007° |
| Cell volume | 957.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| 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 |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021510.cif |
| 213641 | 2019-02-14 | cif/ hkl/ Adding structures of 2021509, 2021510, 2021511 via cif-deposit CGI script. |
2021510.cif |
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Users of the data should acknowledge the original authors of the
structural data.