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Information card for entry 4024899
Preview
| Coordinates | 4024899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H62 Br2 S5 |
|---|---|
| Calculated formula | C48 H62 Br2 S5 |
| Title of publication | Functionalized Thiophene-Based [7]Helicene: Chirooptical Properties versus Electron Delocalization |
| Authors of publication | Andrzej Rajca; Maren Pink; Shuzhang Xiao; Makoto Miyasaka; Suchada Rajca; Kausik Das; Kristin Plessel |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 7504 - 7513 |
| a | 9.9503 ± 0.0011 Å |
| b | 12.8178 ± 0.0015 Å |
| c | 18.659 ± 0.002 Å |
| α | 86.056 ± 0.003° |
| β | 78.703 ± 0.003° |
| γ | 80.682 ± 0.003° |
| Cell volume | 2301.2 ± 0.5 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1161 |
| Residual factor for significantly intense reflections | 0.0966 |
| Weighted residual factors for significantly intense reflections | 0.2632 |
| Weighted residual factors for all reflections included in the refinement | 0.2802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.48595 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178427 (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 4/02/48. |
4024899.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024899.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024899.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' ) & |
4024899.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. |
4024899.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024899.cif |
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