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Information card for entry 4070118
Preview
| Coordinates | 4070118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H39 I N4 Pd |
|---|---|
| Calculated formula | C41 H39 I N4 Pd |
| SMILES | [Pd](C(=Nc1c(cccc1C)C)c1c(/N=C/c2ccc(cc2)C)cccc1)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C |
| Title of publication | Synthesis of 1,2-Dihydroquinazolinium-4-yl Palladium Complexes through a Cyclization Reaction |
| Authors of publication | Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 20 |
| Pages of publication | 5915 |
| a | 11.6645 ± 0.0006 Å |
| b | 14.0506 ± 0.0007 Å |
| c | 22.5871 ± 0.0012 Å |
| α | 90° |
| β | 102.704 ± 0.002° |
| γ | 90° |
| Cell volume | 3611.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178590 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/01. |
4070118.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070118.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070118.cif |
| 40602 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070115, 4070116, 4070117, 4070118 via cif-deposit CGI script. |
4070118.cif |
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Users of the data should acknowledge the original authors of the
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