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Information card for entry 7009066
Preview
| Coordinates | 7009066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C45 H42 Cl3 N3 O3 |
|---|---|
| Calculated formula | C45 H42 Cl3 N3 O3 |
| SMILES | Oc1c2cc(Cl)cc1CN(Cc1c(O)c(CN(Cc3c(O)c(CN(C2)Cc2ccccc2)cc(Cl)c3)Cc2ccccc2)cc(Cl)c1)Cc1ccccc1 |
| Title of publication | Crystal structure of p-chloro-N-benzylhexahomotriazacalix[3]arene and of the complex of its zwitterionic form with neodymium(III) nitrate |
| Authors of publication | Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Takemura, Hiroyuki |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 3 |
| Pages of publication | 279 |
| a | 11.9409 ± 0.001 Å |
| b | 30.824 ± 0.003 Å |
| c | 10.4671 ± 0.0004 Å |
| α | 90° |
| β | 94.297 ± 0.005° |
| γ | 90° |
| Cell volume | 3841.8 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7009066.cif |
| 179794 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/90. |
7009066.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7009066.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009066.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009066.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7009066.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009066.cif |
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Users of the data should acknowledge the original authors of the
structural data.