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Information card for entry 4341310
Preview
| Coordinates | 4341310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H100 N12 Ni2 O12 Pd2 |
|---|---|
| Calculated formula | C96 H100 N12 Ni2 O12 Pd2 |
| SMILES | c12ccccc1C(C)(C)C1=[N]2[Pd](OC(=O)C)(OC(=O)C)[N]2=C(C3=CN4c5ccccc5N5C=C(C6C(c7c(cccc7)[N]=6[Pd]([N]6=C(C7=CN8c9ccccc9N9C=C1C=[N]1c%10ccccc%10[N](=C7)[Ni]891)C(C)(C)c1c6cccc1)(OC(=O)C)OC(=O)C)(C)C)C=[N]1c6ccccc6[N](=C3)[Ni]451)C(C)(C)c1ccccc21.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C |
| 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 | 28.826 ± 0.004 Å |
| b | 11.2048 ± 0.0015 Å |
| c | 27.917 ± 0.004 Å |
| α | 90° |
| β | 112.213 ± 0.002° |
| γ | 90° |
| Cell volume | 8348 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4341310.cif |
| 126946 | 2014-11-12 | cif/ Updating files of 4341308, 4341309, 4341310, 4341311 Original log message: Adding full bibliography for 4341308--4341311.cif. |
4341310.cif |
| 125502 | 2014-10-17 | cif/ Adding structures of 4341308, 4341309, 4341310, 4341311 via cif-deposit CGI script. |
4341310.cif |
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