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Information card for entry 2236518
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| Coordinates | 2236518.cif |
|---|---|
| Structure factors | 2236518.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(diphenyl-<i>p</i>-tolylphosphane-κ<i>P</i>)(2-hydroxy-3,5,7-\ bromocyclohepta-2,4,6-trienonato-κ^2^<i>O</i>,<i>O</i>')copper(I) |
|---|---|
| Formula | C45 H36 Br3 Cu O2 P2 |
| Calculated formula | C45 H36 Br3 Cu O2 P2 |
| SMILES | C12=C(C=C(Br)C=C(C2=[O][Cu](O1)([P](c1ccccc1)(c1ccccc1)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccc(cc1)C)Br)Br |
| Title of publication | Bis(diphenyl-<i>p</i>-tolylphosphane-κ<i>P</i>)(2-hydroxy-3,5,7-bromocyclohepta-2,4,6-trienonato-κ^2^<i>O</i>,<i>O</i>')copper(I) |
| Authors of publication | Barnard, Nicola I.; Hill, Tania N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1354 - m1355 |
| a | 15.4522 ± 0.0008 Å |
| b | 13.9073 ± 0.0008 Å |
| c | 19.3269 ± 0.001 Å |
| α | 90° |
| β | 103.862 ± 0.003° |
| γ | 90° |
| Cell volume | 4032.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236518.cif 2236518.hkl |
| 181287 | 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 2/23/65. |
2236518.cif 2236518.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236518.cif 2236518.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236518.cif 2236518.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. | 2236518.cif 2236518.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. |
2236518.cif 2236518.hkl |
| 70094 | 2012-12-21 | cif/ Adding structures of 2236518 via cif-deposit CGI script. |
2236518.cif |
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Users of the data should acknowledge the original authors of the
structural data.