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Information card for entry 7216035
Preview
| Coordinates | 7216035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | η^5^-cyclopentadienyl(pentafluorophenyl)(triphenylphosphane)palladium(II) |
|---|---|
| Formula | C29 H20 F5 P Pd |
| Calculated formula | C29 H20 F5 P Pd |
| SMILES | Fc1c([Pd]2345([cH]6[cH]2[cH]4[cH]5[cH]36)[P](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F |
| Title of publication | Can a single C‒H⋯F‒C hydrogen bond make a difference? Assessing the H⋯F bond strength from 2-D ^1^H-^19^F CP/MAS NMR |
| Authors of publication | Althoff, Gerhard; Ruiz, José; Rodríguez, Venancio; López, Gregorio; Pérez, José; Janiak, Christoph |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 662 - 665 |
| a | 15.1813 ± 0.0006 Å |
| b | 17.6908 ± 0.0007 Å |
| c | 35.4575 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9522.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.821 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7203598 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218382 (current) | 2019-09-17 | cif/7/21/60/ Marked entry 7216035 as a duplicate of entry 7203598. |
7216035.cif |
| 218381 | 2019-09-17 | cif/7/ Updated bibliographical information in entries 7203598, 7216035. |
7216035.cif |
| 180491 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60. |
7216035.cif |
| 132202 | 2015-02-21 | cif/7/21/60/ (antanas@koala.ibt.lt) Updating bibliography for CIF 7216035. |
7216035.cif |
| 119664 | 2014-07-08 | cif/7 Fixing Z value / formula for several entries. |
7216035.cif |
| 114075 | 2014-05-21 | cif/ Adding structures of 7216035 via cif-deposit CGI script. |
7216035.cif |
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Users of the data should acknowledge the original authors of the
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