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Information card for entry 8101681
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| Coordinates | 8101681.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | Phenylbenzylsulfone |
|---|---|
| Formula | C13 H12 O2 S |
| Calculated formula | C13 H12 O2 S |
| SMILES | S(=O)(=O)(c1ccccc1)Cc1ccccc1 |
| Title of publication | Crystal structure of phenylbenzylsulfone, (C~6~H~5~)(C~7~H~7~)SO~2~ |
| Authors of publication | M.-C. Liu; J.-C. Ding; W. Feng; H.-Y. Wu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 23 - 24 |
| a | 16.5888 ± 0.0006 Å |
| b | 12.2537 ± 0.0005 Å |
| c | 5.6054 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1139.43 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.322 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101681.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8101681.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101681.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101681.cif |
| 12420 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101681 via cif-deposit CGI script. |
8101681.cif |
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Users of the data should acknowledge the original authors of the
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