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Information card for entry 4021899
Preview
Coordinates | 4021899.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,3,5,7,9-penta-tert-butylcorannulene |
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Formula | C40 H50 |
Calculated formula | C39.93 H49.9 |
Title of publication | X-ray and Density Functional Theory Structural Study of 1,3,5,7,9-Penta-tert-butylcorannulene, C~40~H~50~ |
Authors of publication | Yulia Sevryugina; Andrey Yu. Rogachev; Edward A. Jackson; Lawrence T. Scott; Marina A. Petrukhina |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 6615 - 6618 |
a | 30.19 ± 0.003 Å |
b | 23.5668 ± 0.0018 Å |
c | 25.858 ± 0.002 Å |
α | 90° |
β | 115.333 ± 0.002° |
γ | 90° |
Cell volume | 16629 ± 2 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 2 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.2313 |
Residual factor for significantly intense reflections | 0.1692 |
Weighted residual factors for significantly intense reflections | 0.299 |
Weighted residual factors for all reflections included in the refinement | 0.3267 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
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178396 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19. |
4021899.cif |
129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4021899.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021899.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021899.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' ) & |
4021899.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. |
4021899.cif |
853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021899.cif |
111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021899.cif |
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Users of the data should acknowledge the original authors of the
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