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Information card for entry 7034173
Preview
| Coordinates | 7034173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C120 H112 Er4 N12 O22 S6 |
|---|---|
| Calculated formula | C120 H112 Er4 N12 O22 S6 |
| SMILES | [O]12c3c4c(ns[n]4[Er]45672([O]([Er]289%101([O](c1cccc%11c1[n]%10sn%11)[Er]1%10%11%12%13([OH]2[Er]2%14([O]%10c%10c%15c(ccc%10)ns[n]%12%15)([O]%11c%10c%11c(ccc%10)ns[n]%13%11)([O]4c4c%10c(ccc4)ns[n]2%10)([OH]59)OC(=CC(=[O]%14)c2ccccc2)c2ccccc2)[O]=C(C=C(O1)c1ccccc1)c1ccccc1)OC(=CC(=[O]8)c1ccccc1)c1ccccc1)c1c2c(ccc1)ns[n]62)[O]=C(C=C(O7)c1ccccc1)c1ccccc1)ccc3.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | New NIR-emissive tetranuclear Er(iii) complexes with 4-hydroxo-2,1,3-benzothiadiazolate and dibenzoylmethanide ligands: synthesis and characterization. |
| Authors of publication | Sukhikh, Taisiya S.; Bashirov, Denis A.; Kuratieva, Natalia V.; Smolentsev, Anton I.; Bogomyakov, Artem S.; Burilov, Vladimir A.; Mustafina, Asia R.; Zibarev, Andrey V.; Konchenko, Sergey N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 12 |
| Pages of publication | 5727 - 5734 |
| a | 14.8263 ± 0.0012 Å |
| b | 14.8685 ± 0.0012 Å |
| c | 16.6589 ± 0.0014 Å |
| α | 65.675 ± 0.002° |
| β | 68.993 ± 0.002° |
| γ | 64.225 ± 0.002° |
| Cell volume | 2940.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7034173.cif |
| 180047 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/41. |
7034173.cif |
| 134994 | 2015-04-06 | cif/ Updating files of 7034171, 7034172, 7034173 Original log message: Adding full bibliography for 7034171--7034173.cif. |
7034173.cif |
| 132460 | 2015-02-26 | cif/ Adding structures of 7034171, 7034172, 7034173 via cif-deposit CGI script. |
7034173.cif |
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