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Information card for entry 4107318
Preview
| Coordinates | 4107318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H53 N2 O P Pd |
|---|---|
| Calculated formula | C51 H53 N2 O P Pd |
| SMILES | [Pd]123[P]4(C5=C6CCCC6=C4C(c4n3c(C(=c3[o]1c(=C(c1n2c(C5(C)C)cc1)c1ccccc1)cc3)c1ccccc1)cc4)(C)C)c1ccccc1.CCCCCC |
| Title of publication | Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N2,X-Mixed Donor Ligands for Designing Reactive Transition-Metal Complexes |
| Authors of publication | Yoshihiro Matano; Tooru Miyajima; Noriaki Ochi; Takashi Nakabuchi; Motoo Shiro; Yoshihide Nakao; Shigeyoshi Sakaki; Hiroshi Imahori |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 990 - 1002 |
| a | 11.056 ± 0.002 Å |
| b | 13.536 ± 0.003 Å |
| c | 14.851 ± 0.003 Å |
| α | 108.605 ± 0.003° |
| β | 93.413 ± 0.001° |
| γ | 100.105 ± 0.003° |
| Cell volume | 2057.7 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107318.cif |
| 178819 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73. |
4107318.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107318.cif |
| 54983 | 2012-05-02 | cif/ Adding structures of 4107318 via cif-deposit CGI script. |
4107318.cif |
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Users of the data should acknowledge the original authors of the
structural data.