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Information card for entry 4316103
Preview
| Coordinates | 4316103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C58 H65 Cl N O17 Tl |
|---|---|
| Calculated formula | C58 H63 Cl N O17 Tl |
| SMILES | [Tl+].O.Cl(=O)(=O)(=O)[O-].O1c2c3Cc4c5OCCOCCOc6c(OCCOCCOc7c(cccc7Cc2ccc3)Cc2cccc(c2OCCOCCOc2c(OCCOCC1)cccc2)Cc5ccc4)cccc6.CC#N |
| Title of publication | Cation-π Interaction in Complex Formation Between Tl+ Ion and Calix[4]crown-6 and Some Calix[4]biscrown-6 Derivatives: Thallium-203 NMR, Proton NMR, and X-ray Evidence |
| Authors of publication | Hedayat Haddadi; Naader Alizadeh; Mojtaba Shamsipur; Zouhair Asfari; Vito Lippolis; Carla Bazzicalupi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6874 - 6882 |
| a | 19.171 ± 0.002 Å |
| b | 19.282 ± 0.001 Å |
| c | 29.746 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10995.8 ± 1.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4316103.cif |
| 179241 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/61. |
4316103.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316103.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316103.cif |
| 9293 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316103 via cif-deposit CGI script. |
4316103.cif |
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