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Information card for entry 7050439
Preview
| Coordinates | 7050439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H30 N2 O14 |
|---|---|
| Calculated formula | C12 H30 N2 O14 |
| SMILES | C1OCCOCCOCCOCCOCCOC1.N(=O)(=O)O.O.N(=O)(=O)O.O |
| Title of publication | Anisotropic thermal expansion in 18-crown-6·2 H2O·2 HNO3 |
| Authors of publication | Calleja, Maria; Mason, Sax A.; Prince, Paul D.; Steed, Jonathan W.; Wilkinson, Clive |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2003 |
| Journal volume | 27 |
| Journal issue | 1 |
| Pages of publication | 28 |
| a | 7.56 ± 0.0015 Å |
| b | 7.9619 ± 0.0015 Å |
| c | 9.7801 ± 0.0017 Å |
| α | 73.314 ± 0.006° |
| β | 67.323 ± 0.007° |
| γ | 87.935 ± 0.008° |
| Cell volume | 518.44 ± 0.17 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.839 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7050439.cif |
| 180058 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/04. |
7050439.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050439.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7050439.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050439.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050439.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. |
7050439.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/' |
7050439.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050439.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. |
7050439.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) |
7050439.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.