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Information card for entry 4100976
Preview
| Coordinates | 4100976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CB10 @ bis-diammonium tetraidodide hydrate |
|---|---|
| Formula | C94 H167.87 I4 N54 O54.94 |
| Calculated formula | C94 H102 I4 N54 O54.9 |
| Title of publication | Cucurbit[10]uril. |
| Authors of publication | Liu, Simin; Zavalij, Peter Y.; Isaacs, Lyle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Journal issue | 48 |
| Pages of publication | 16798 - 16799 |
| a | 19.476 ± 0.004 Å |
| b | 20.192 ± 0.004 Å |
| c | 18.567 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7302 ± 3 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 58 |
| Hermann-Mauguin space group symbol | P n n m |
| Hall space group symbol | -P 2 2n |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277856 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4100976.cif |
| 178755 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/09. |
4100976.cif |
| 133684 | 2015-03-08 | cif/4/10/ (antanas@echidna.ibt.lt) Updating bibliography for CIFs 4100971, 4100972, 4100973, 4100974, 4100975, 4100976. |
4100976.cif |
| 109001 | 2014-04-07 | cif/ Updating files of 4100976 Original log message: Adding full bibliography for /tmp/tmp-cod-update-bibliographies-19669/cifs/4100976.cif. |
4100976.cif |
| 108996 | 2014-04-07 | cif/4/10/09/ (saulius@koala.ibt.lt) Correcting authors, title and DOI in 4100976.cif after comparing atomic coordinates with the supplementary info of the priginal paper. |
4100976.cif |
| 108987 | 2014-04-07 | cif/4/10/09/ Fixing author names, adding DOI and paper title for 410097[123456]. |
4100976.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100976.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. |
4100976.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/' |
4100976.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100976.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. |
4100976.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) |
4100976.cif |
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Users of the data should acknowledge the original authors of the
structural data.