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Information card for entry 7150052
Preview
| Coordinates | 7150052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1,1'-bibenzotriazole |
|---|---|
| Chemical name | 1,1'-bibenzotriazole |
| Formula | C12 H8 N6 |
| Calculated formula | C12 H8 N6 |
| SMILES | n1(nnc2ccccc12)n1nnc2ccccc12 |
| Title of publication | Solid state conformations of symmetrical aromatic biheterocycles: an X-ray crystallographic investigation. |
| Authors of publication | Fitchett, Christopher M.; Richardson, Chris; Steel, Peter J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2005 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 498 - 502 |
| a | 7.277 ± 0.003 Å |
| b | 7.639 ± 0.003 Å |
| c | 19.94 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1108.4 ± 0.8 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| 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. |
7150052.cif |
| 180286 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/00. |
7150052.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150052.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150052.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7150052.cif |
| 1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7150052.cif |
| 1648 | 2010-10-21 | cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ | while read -a line; \ do \ L=$(echo ${line[1]} \ | awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 | tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format). |
7150052.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. |
7150052.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/' |
7150052.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150052.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. |
7150052.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) |
7150052.cif |
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Users of the data should acknowledge the original authors of the
structural data.