Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227136
Preview
| Coordinates | 2227136.cif |
|---|---|
| Structure factors | 2227136.hkl |
| Original IUCr paper | HTML |
| Common name | tricarbonyl(η^6^-7-methoxyflavan)chromium(0) |
|---|---|
| Chemical name | tricarbonyl(η^6^-7-methoxy-2-phenyl-3,4-dihydro-2<i>H</i>- 1-benzopyran)chromium(0) |
| Formula | C19 H16 Cr O5 |
| Calculated formula | C19 H16 Cr O5 |
| SMILES | c1(ccccc1)C1CC[c]23[cH]4[cH]5[c]6([cH]7[c]2(O1)[Cr]34567(C#[O])(C#[O])C#[O])OC |
| Title of publication | Racemic tricarbonyl(η^6^-7-methoxyflavan)chromium(0) |
| Authors of publication | Tonder, Johannes. H. van; Bezuidenhoudt, Barend C. B.; Janse van Rensburg, J. Marthinus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m907 - m908 |
| a | 9.8422 ± 0.0002 Å |
| b | 12.385 ± 0.0003 Å |
| c | 15.0146 ± 0.0003 Å |
| α | 90° |
| β | 115.171 ± 0.001° |
| γ | 90° |
| Cell volume | 1656.42 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/71. |
2227136.cif 2227136.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227136.cif 2227136.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227136.cif 2227136.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. | 2227136.cif 2227136.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227136.cif 2227136.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227136.cif 2227136.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227136.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.