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Information card for entry 2227620
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| Coordinates | 2227620.cif |
|---|---|
| Structure factors | 2227620.hkl |
| Original IUCr paper | HTML |
| Common name | Tricarbonyl(A-η^6^-flavan)chromium(0) |
|---|---|
| Chemical name | tricarbonyl(η^6^-2-phenyl-1-benzopyran)chromium(0) |
| Formula | C18 H14 Cr O4 |
| Calculated formula | C18 H14 Cr O4 |
| SMILES | c1(C2CC[c]34[c]5([cH]6[cH]7[cH]8[cH]3[Cr]45678(C#[O])(C#[O])C#[O])O2)ccccc1 |
| Title of publication | Racemic tricarbonyl[(4a,5,6,7,8,8a-η)-2-phenyl-3,4-dihydro-2<i>H</i>-1-benzopyran]chromium(0) |
| Authors of publication | van Tonder, Johannes H.; 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 | 9 |
| Pages of publication | m1086 |
| a | 12.0275 ± 0.0002 Å |
| b | 13.1454 ± 0.0002 Å |
| c | 10.4473 ± 0.0002 Å |
| α | 90° |
| β | 111.717 ± 0.001° |
| γ | 90° |
| Cell volume | 1534.54 ± 0.05 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 all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227620.cif 2227620.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. |
2227620.cif 2227620.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227620.cif 2227620.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. | 2227620.cif 2227620.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227620.cif 2227620.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227620.cif 2227620.hkl |
| 4657 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227620 via cif-deposit CGI script. |
2227620.cif |
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Users of the data should acknowledge the original authors of the
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