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Information card for entry 4023364
Preview
| Coordinates | 4023364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81.5 H19 N O S |
|---|---|
| Calculated formula | C81.5 H19 N O S |
| Title of publication | Synthesis and Identification of Heterocyclic Derivatives of Fullerene C~60~: Unexpected Reaction of Anionic C~60~ with Benzonitrile |
| Authors of publication | Min Zheng; Fang-fang Li; Ling Ni; Wei-wei Yang; Xiang Gao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 3159 - 3168 |
| a | 9.9186 ± 0.0008 Å |
| b | 12.4763 ± 0.001 Å |
| c | 18.4869 ± 0.0014 Å |
| α | 93.812 ± 0.002° |
| β | 104.287 ± 0.002° |
| γ | 95.025 ± 0.002° |
| Cell volume | 2199.2 ± 0.3 Å3 |
| Cell temperature | 187 ± 2 K |
| Ambient diffraction temperature | 187 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1258 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1431 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4023364.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4023364.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023364.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023364.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
4023364.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4023364.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' ) & |
4023364.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4023364.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. |
4023364.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023364.cif |
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