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Information card for entry 2204741
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| Coordinates | 2204741.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | TERPYRIDINE TRIOXIDE |
|---|---|
| Chemical name | 2,2':6',2''-Terpyridine N,N',N''-trioxide |
| Formula | C15 H11 N3 O3 |
| Calculated formula | C15 H11 N3 O3 |
| SMILES | c1c(c2n(=O)c(c3ccccn3=O)ccc2)n(=O)ccc1 |
| Title of publication | 2,2':6',2''-Terpyridine N,N',N''-trioxide |
| Authors of publication | McKay, Scott E.; Wheeler, Kraig A.; Blackstock, Silas C. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | 2258 - 2260 |
| a | 9.868 ± 0.001 Å |
| b | 9.868 ± 0.001 Å |
| c | 12.801 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1246.6 ± 0.3 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2204741.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2204741.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2204741.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
2204741.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2204741.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2204741.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. |
2204741.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2204741.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2204741.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2204741.cif |
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Users of the data should acknowledge the original authors of the
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