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Information card for entry 1570073
Preview
| Coordinates | 1570073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H18 Br2 N2 O4 Zn |
|---|---|
| Calculated formula | C30 H18 Br2 N2 O4 Zn |
| SMILES | [Zn]123(OC(=[O]1)c1cc4ccc(cc4cc1)C(=[O]1)O[Zn]41[n]1c5c(ccc1)ccc1c5[n]4ccc1)([n]1c4c(ccc1)ccc1c4[n]3ccc1)OC(=[O]2)c1cc2ccc(cc2cc1)C(=O)[O-].c1cc(Br)ccc1Br.c1cc(Br)ccc1Br |
| Title of publication | Noncovalent interaction guided selectivity of haloaromatic isomers in a flexible porous coordination polymer. |
| Authors of publication | Jena, Rohan; Laha, Subhajit; Dwarkanath, Nimish; Hazra, Arpan; Haldar, Ritesh; Balasubramanian, Sundaram; Maji, Tapas Kumar |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 43 |
| Pages of publication | 12321 - 12330 |
| a | 7.621 ± 0.0001 Å |
| b | 9.8308 ± 0.0002 Å |
| c | 17.4204 ± 0.0004 Å |
| α | 90° |
| β | 91.107 ± 0.001° |
| γ | 90° |
| Cell volume | 1304.9 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288080 (current) | 2023-12-06 | cif/ Updating files of 1570070, 1570071, 1570072, 1570073, 1570074, 1570075, 1570076, 1570077, 1570078, 1570079, 1570080 Original log message: Adding full bibliography for 1570070--1570080.cif. |
1570073.cif |
| 286845 | 2023-10-08 | cif/ Adding structures of 1570070, 1570071, 1570072, 1570073, 1570074, 1570075, 1570076, 1570077, 1570078, 1570079, 1570080 via cif-deposit CGI script. |
1570073.cif |
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Users of the data should acknowledge the original authors of the
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