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Information card for entry 2010380
Preview
| Coordinates | 2010380.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 31-phenyl-13,16,19,22,25-pentoxa-2,6,31-diazaphosphatetracyclo [24,4,0,1^2,6^,0^7,12^]hentriaconta-1(26),7,9,11,27,29-hexene-31-sulfide |
|---|---|
| Formula | C29 H35 N2 O5 P S |
| Calculated formula | C29 H35 N2 O5 P S |
| SMILES | c12N3CCCN(c4ccccc4OCCOCCOCCOCCOc1cccc2)P3(=S)c1ccccc1 |
| Title of publication | A Macrobicyclic Thiophosphonamide Polyether Ligand |
| Authors of publication | Van Oostenryck, Luc; Tinant, Bernard; Declercq, Jean-Paul; Dutasta, Jean-Pierre |
| Journal of publication | Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 1 |
| Pages of publication | 80 - 84 |
| a | 12.674 ± 0.003 Å |
| b | 20.023 ± 0.004 Å |
| c | 11.494 ± 0.003 Å |
| α | 90° |
| β | 96.11 ± 0.02° |
| γ | 90° |
| Cell volume | 2900.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections | 0.1386 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Goodness-of-fit parameter for all reflections | 1.061 |
| Goodness-of-fit parameter for significantly intense reflections | 1.176 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MolybdenumKα |
| Duplicate of | 2003169 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269316 (current) | 2021-09-27 | cif/2/ Added additional information to entries 2003169, 2003170, 2010380, 2010381 after consulting the original publication and the supplementary material. |
2010380.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2010380.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2010380.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2010380.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2010380.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2010380.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/*.cif; \ do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done |
2010380.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2010380.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2010380.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2010380.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2010380.cif |
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Users of the data should acknowledge the original authors of the
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