Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018826
Preview
Coordinates | 2018826.cif |
---|---|
Structure factors | 2018826.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | ethyl benzene |
---|---|
Chemical name | Ethylbenzene |
Formula | C8 H10 |
Calculated formula | C8 H10 |
SMILES | c1(ccccc1)CC |
Title of publication | The low-melting compounds 1,4-diethyl-, 1,2-diethyl- and ethylbenzene |
Authors of publication | Yufit, Dmitry S. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 3 |
Pages of publication | 273 - 276 |
a | 5.6138 ± 0.0005 Å |
b | 14.97 ± 0.001 Å |
c | 8.0481 ± 0.001 Å |
α | 90° |
β | 102.18 ± 0.02° |
γ | 90° |
Cell volume | 661.13 ± 0.12 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 2 K |
Number of distinct elements | 2 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0453 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.1094 |
Weighted residual factors for all reflections included in the refinement | 0.1168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | Mo-Kα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018826.cif 2018826.hkl |
180857 | 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 2/01/88. |
2018826.cif 2018826.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. |
2018826.cif 2018826.hkl |
88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018826.cif 2018826.hkl |
88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018826.cif 2018826.hkl |
78770 | 2013-04-02 | cif/ Adding structures of 2018824, 2018825, 2018826 via cif-deposit CGI script. |
2018826.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.