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Information card for entry 4502923
Preview
| Coordinates | 4502923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H43 Br F4 I2 P2 Pd |
|---|---|
| Calculated formula | C30 H43 Br F4 I2 P2 Pd |
| SMILES | c12c3cccc2C[P]([Pd]1([P](C3)(C(C)(C)C)C(C)(C)C)Br)(C(C)(C)C)C(C)(C)C.Fc1c(I)c(F)c(F)c(I)c1F |
| Title of publication | Neutral Organometallic Halogen Bond Acceptors: Halogen Bonding in Complexes of PCPPdX (X = Cl, Br, I) with Iodine (I(2)), 1,4-Diiodotetrafluorobenzene (F4DIBz), and 1,4-Diiodooctafluorobutane (F8DIBu). |
| Authors of publication | Johnson, Magnus T.; Džolić, Zoran; Cetina, Mario; Wendt, Ola F.; Ohrström, Lars; Rissanen, Kari |
| Journal of publication | Crystal growth & design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 362 - 368 |
| a | 17.1567 ± 0.0006 Å |
| b | 13.1863 ± 0.0006 Å |
| c | 15.6856 ± 0.0007 Å |
| α | 90° |
| β | 93.978 ± 0.002° |
| γ | 90° |
| Cell volume | 3540.1 ± 0.3 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179560 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29. |
4502923.cif |
| 132084 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting of three or more '?' with a single '?'. |
4502923.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502923.cif |
| 37794 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502923 via cif-deposit CGI script. |
4502923.cif |
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