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Information card for entry 7203096
Preview
| Coordinates | 7203096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H55 Cl N12 O24 |
|---|---|
| Calculated formula | C18 H18 Cl N12 O24.02 |
| Title of publication | Highly symmetric columnar channels in metal-free cucurbit[n]uril hydrate crystals (n = 6, 8) |
| Authors of publication | Bardelang, David; Udachin, Konstantin A.; Leek, Donald M.; Ripmeester, John A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 973 |
| a | 14.4486 ± 0.0003 Å |
| b | 14.4486 ± 0.0003 Å |
| c | 10.5175 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1901.49 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.1 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 191 |
| Hermann-Mauguin space group symbol | P 6/m m m |
| Hall space group symbol | -P 6 2 |
| Residual factor for all reflections | 0.1581 |
| Residual factor for significantly intense reflections | 0.1471 |
| Weighted residual factors for significantly intense reflections | 0.4227 |
| Weighted residual factors for all reflections included in the refinement | 0.4548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.232 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180361 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30. |
7203096.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203096.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203096.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7203096.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7203096.cif |
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Users of the data should acknowledge the original authors of the
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