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Information card for entry 4341309
Preview
| Coordinates | 4341309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H76 N12 Ni2 O8 Pd2 |
|---|---|
| Calculated formula | C84 H76 N12 Ni2 O8 Pd2 |
| SMILES | [Pd]1(OC(=O)C)(OC(=O)C)[N]2c3ccccc3C(C)(C)C=2C2=CN3[Ni]45[N](=C2)c2ccccc2N4C=C(C2=[N]([Pd](OC(=O)C)(OC(=O)C)[N]4=C(C6=CN7[Ni]89[N](=CC(=CN9c9c([N]8=C6)cccc9)C6=[N]1c1ccccc1C6(C)C)c1ccccc71)C(C)(C)c1ccccc41)c1c(C2(C)C)cccc1)C=[N]5c1ccccc31 |
| Title of publication | Heterometallic Pd(II)-Ni(II) Complexes with meso-Substituted Dibenzotetraaza[14]annulene: Double C-H Bond Activation and Formation of a Rectangular Tetradibenzotetraaza[14]annulene. |
| Authors of publication | Khaledi, Hamid; Olmstead, Marilyn M.; Fukuda, Takamitsu; Mohd Ali, Hapipah |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 21 |
| Pages of publication | 11348 - 11350 |
| a | 16.0622 ± 0.0004 Å |
| b | 17.457 ± 0.0004 Å |
| c | 19.4946 ± 0.0005 Å |
| α | 109.445 ± 0.001° |
| β | 97.235 ± 0.001° |
| γ | 107.472 ± 0.001° |
| Cell volume | 4759.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179516 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13. |
4341309.cif |
| 126946 | 2014-11-12 | cif/ Updating files of 4341308, 4341309, 4341310, 4341311 Original log message: Adding full bibliography for 4341308--4341311.cif. |
4341309.cif |
| 125502 | 2014-10-17 | cif/ Adding structures of 4341308, 4341309, 4341310, 4341311 via cif-deposit CGI script. |
4341309.cif |
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