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Information card for entry 2236678
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| Coordinates | 2236678.cif |
|---|---|
| Structure factors | 2236678.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde- κ^2^<i>O</i>,<i>P</i>]rhenium(I) |
|---|---|
| Formula | C16 H19 Br O4 P Re |
| Calculated formula | C16 H19 Br O4 P Re |
| SMILES | [Re]1(Br)([P](c2ccccc2C=[O]1)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O] |
| Title of publication | <i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-κ^2^<i>O</i>,<i>P</i>]rhenium(I) |
| Authors of publication | Apostolidis, Christos; Ahlmann, Martin; Walter, Olaf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1201 |
| a | 10.75 ± 0.002 Å |
| b | 15.194 ± 0.003 Å |
| c | 13.699 ± 0.003 Å |
| α | 90° |
| β | 125.29 ± 0.03° |
| γ | 90° |
| Cell volume | 1826.4 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0212 |
| Residual factor for significantly intense reflections | 0.0184 |
| Weighted residual factors for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections included in the refinement | 0.0453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (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 2/23/66. |
2236678.cif 2236678.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. |
2236678.cif 2236678.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236678.cif 2236678.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. | 2236678.cif 2236678.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236678.cif 2236678.hkl |
| 70278 | 2012-12-21 | cif/ Adding structures of 2236678 via cif-deposit CGI script. |
2236678.cif |
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Users of the data should acknowledge the original authors of the
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