Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018112
Preview
| Coordinates | 2018112.cif |
|---|---|
| Structure factors | 2018112.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Thiophen-3-yl)ethanone |
|---|---|
| Formula | C6 H6 O S |
| Calculated formula | C6 H6 O S |
| SMILES | CC(=O)c1cscc1 |
| Title of publication | 1-(Thiophen-3-yl)ethanone |
| Authors of publication | Rozycka-Sokolowska, Ewa; Borowski, Andrzej; Marciniak, Bernard |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o209 - o211 |
| a | 14.592 ± 0.003 Å |
| b | 5.5108 ± 0.0011 Å |
| c | 15.106 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1214.7 ± 0.4 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018112.cif 2018112.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018112.cif 2018112.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018112.cif 2018112.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. | 2018112.cif 2018112.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018112.cif 2018112.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018112.cif 2018112.hkl |
| 22480 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018112 via cif-deposit CGI script. |
2018112.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.