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Information card for entry 2231755
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| Coordinates | 2231755.cif |
|---|---|
| Structure factors | 2231755.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-(Tritylsulfanyl)ethyl 2-iodobenzoate |
|---|---|
| Chemical name | 2-[(triphenylmethyl)sulfanyl]ethyl 2-iodobenzoate |
| Formula | C28 H23 I O2 S |
| Calculated formula | C28 H23 I O2 S |
| SMILES | Ic1c(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1 |
| Title of publication | 2-(Tritylsulfanyl)ethyl 2-iodobenzoate |
| Authors of publication | Zhu, Xin; Lu, Ping; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2475 |
| a | 28.4378 ± 0.0004 Å |
| b | 9.6154 ± 0.0001 Å |
| c | 18.3808 ± 0.0002 Å |
| α | 90° |
| β | 106.618 ± 0.001° |
| γ | 90° |
| Cell volume | 4816.14 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231755.cif 2231755.hkl |
| 181239 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/17. |
2231755.cif 2231755.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231755.cif 2231755.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231755.cif 2231755.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231755.cif 2231755.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231755.cif 2231755.hkl |
| 27894 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231755 via cif-deposit CGI script. |
2231755.cif |
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Users of the data should acknowledge the original authors of the
structural data.