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Information card for entry 7150468
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| Coordinates | 7150468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2 |
|---|---|
| Chemical name | 2,3-dimethyl-4-(phenylseleno)phenol |
| Formula | C14 H14 O Se |
| Calculated formula | C14 H14 O Se |
| SMILES | [Se](c1c(c(c(cc1)O)C)C)c1ccccc1 |
| Title of publication | Relations between 77Se NMR chemical shifts of (phenylseleno)benzenes and their molecular structures derived from nine X-ray crystal structures |
| Authors of publication | Oddershede, Jette; Henriksen, Lars; Larsen, Sine |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | 1053 |
| a | 7.2242 ± 0.0015 Å |
| b | 7.9556 ± 0.0011 Å |
| c | 11.007 ± 0.002 Å |
| α | 83.594 ± 0.014° |
| β | 73.236 ± 0.016° |
| γ | 86 ± 0.014° |
| Cell volume | 601.47 ± 0.19 Å3 |
| Cell temperature | 122 ± 0.5 K |
| Ambient diffraction temperature | 122 ± 0.5 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 | 0.025 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7150468.cif |
| 202017 | 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. |
7150468.cif |
| 180290 | 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 7/15/04. |
7150468.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150468.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150468.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7150468.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. |
7150468.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/' |
7150468.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150468.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. |
7150468.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) |
7150468.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.