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Information card for entry 1100269
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| Coordinates | 1100269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triazin-2,4,6-trione hemihydrate |
|---|---|
| Formula | C54 H82 N9 O6.5 |
| Calculated formula | C54 H81 N9 O6.5 |
| Title of publication | Energies and selectivities for anion binding as a function of host conformational preorganisation |
| Authors of publication | Hoffmann, Reinhard W.; Hettche, Frank; Harms, Klaus |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2002 |
| Journal issue | 7 |
| Pages of publication | 782 - 783 |
| a | 9.3553 ± 0.0008 Å |
| b | 15.9882 ± 0.0015 Å |
| c | 19.585 ± 0.002 Å |
| α | 103.119 ± 0.012° |
| β | 90.298 ± 0.012° |
| γ | 102.334 ± 0.01° |
| Cell volume | 2782.6 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.2217 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.666 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177465 (current) | 2016-03-04 | cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entry 1100269. |
1100269.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
1100269.cif |
| 106693 | 2014-03-15 | cif/1/10/02/ (saulius@kolibris) Merging in the rest of the data from the source file of the 1100269.cif entry. Leaving the systematic chemical name as it was given in the r1 COD entry (the chemical name was missing in the supplementary file). |
1100269.cif |
| 106692 | 2014-03-15 | cif/1/10/02/ (saulius@kolibris) Reformatting the '1100269.cif' using cif_filter, so that it has the same order and formatting of data items as other COD CIFs. |
1100269.cif |
| 106691 | 2014-03-15 | cod/ (saulius@kolibris) Adding the correct DOI, bibliography and refinement quality indicators to the 1100269.cif entry from the supplementary information of the paper. |
1100269.cif |
| 106687 | 2014-03-15 | cif/1/10/02/ (saulius@koala.ibt.lt) Removing incorrectly assigned DOI from 1100269.cif. |
1100269.cif |
| 106685 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Manuallu adding DOIs fro entries 1100269 and 2000030. |
1100269.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100269.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. |
1100269.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/' |
1100269.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100269.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. |
1100269.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) |
1100269.cif |
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Users of the data should acknowledge the original authors of the
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