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Information card for entry 5000395
Preview
| Coordinates | 5000395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,5,8,12,15,18,21,25-Octa(t-butyl)diacenaphtho[1,2-l:1',2'-l']-benzo[1,2-j:4,5-j']difluoranthene-10,23-dione Ethyl Acetate Solvate |
|---|---|
| Formula | C94 H104 O6 |
| Calculated formula | C94 H104 O6 |
| Title of publication | Synthesis and structure of a twisted, colossal quinone |
| Authors of publication | Watson, Jr, James A.; Pascal, Jr, Robert A.; Ho, Douglas M.; Kilway, Kathleen V. |
| Journal of publication | Tetrahedron Letters |
| Year of publication | 2000 |
| Journal volume | 41 |
| Journal issue | 26 |
| Pages of publication | 5005 - 5008 |
| a | 16.5203 ± 0.0002 Å |
| b | 16.5203 ± 0.0002 Å |
| c | 25.6779 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6069.12 ± 0.14 Å3 |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections | 0.1424 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Goodness-of-fit parameter for all reflections | 1.023 |
| Goodness-of-fit parameter for significantly intense reflections | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277867 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
5000395.cif |
| 175457 | 2016-02-03 | cif/5/00/ (antanas@echidna.ibt.lt) Updating author names for entry 5000395. |
5000395.cif |
| 175454 | 2016-02-03 | cif/5/00/03/ (antanas@echidna.ibt.lt) Adding full bibliography and additional data from the original publication (cell constants, space group) for entry 5000395. |
5000395.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000395.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. |
5000395.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/' |
5000395.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000395.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. |
5000395.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) |
5000395.cif |
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Users of the data should acknowledge the original authors of the
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