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Information card for entry 7202982
Preview
| Coordinates | 7202982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 8-nitroquinoline-1-oxide |
|---|---|
| Chemical name | 8-nitroquinoline-1-oxide |
| Formula | C9 H6 N2 O3 |
| Calculated formula | C9 H6 N2 O3 |
| SMILES | n1(=O)c2c(ccc1)cccc2N(=O)=O |
| Title of publication | A competition between O⋯N and O⋯C through space interactions in the crystal structures of 3,3′-dinitro-2,2′-bipyridine N-oxides and N,N′-dioxides |
| Authors of publication | O'Leary, Jane; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 941 |
| a | 7.8557 ± 0.0006 Å |
| b | 8.813 ± 0.0006 Å |
| c | 11.4793 ± 0.001 Å |
| α | 90° |
| β | 93.78 ± 0.004° |
| γ | 90° |
| Cell volume | 793.01 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202982.cif |
| 180360 | 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 7/20/29. |
7202982.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202982.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202982.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' ) & |
7202982.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. |
7202982.cif |
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Users of the data should acknowledge the original authors of the
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