Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238164
Preview
| Coordinates | 2238164.cif |
|---|---|
| Structure factors | 2238164.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(10-bromoanthracen-9-yl)prop-2-enoate |
|---|---|
| Formula | C18 H13 Br O2 |
| Calculated formula | C18 H13 Br O2 |
| SMILES | COC(=O)/C=C/c1c2ccccc2c(c2c1cccc2)Br |
| Title of publication | (<i>E</i>)-Methyl 3-(10-bromoanthracen-9-yl)acrylate |
| Authors of publication | Bugenhagen, Bernhard; Al Jasem, Yosef; al Hindawi, Bassam; Al Rawashdeh, Nathir; Thiemann, Thies |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1138 - o1139 |
| a | 40.5848 ± 0.0004 Å |
| b | 5.32093 ± 0.00005 Å |
| c | 13.071 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2822.67 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 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 2/23/81. |
2238164.cif 2238164.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. |
2238164.cif 2238164.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238164.cif 2238164.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. |
2238164.cif 2238164.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238164.cif 2238164.hkl |
| 87411 | 2013-08-27 | cif/ Adding structures of 2238164 via cif-deposit CGI script. |
2238164.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.