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Information card for entry 4122169
Preview
| Coordinates | 4122169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cmpd1c |
|---|---|
| Chemical name | cmpd1c |
| Formula | C38 H70 N8 Ta2 |
| Calculated formula | C38 H70 N8 Ta2 |
| SMILES | [Ta]12345(N=N[Ta]6789%10([N](=C(N(C)C)N7C(C)C)C(C)C)[c]7([c]6([c]8([c]%10([c]97C)C)C)C)C)([N](=C(N(C)C)N1C(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C |
| Title of publication | Fine-tuning the energy barrier for metal-mediated dinitrogen n≡n bond cleavage. |
| Authors of publication | Keane, Andrew J.; Yonke, Brendan L.; Hirotsu, Masakazu; Zavalij, Peter Y.; Sita, Lawrence R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 28 |
| Pages of publication | 9906 - 9909 |
| a | 10.1527 ± 0.0012 Å |
| b | 16.0379 ± 0.0018 Å |
| c | 14.2362 ± 0.0016 Å |
| α | 90° |
| β | 110.774 ± 0.002° |
| γ | 90° |
| Cell volume | 2167.3 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179023 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/21. |
4122169.cif |
| 121289 | 2014-08-05 | cif/ Updating files of 4122168, 4122169, 4122170, 4122171, 4122172, 4122173, 4122174, 4122175, 4122176, 4122177, 4122178, 4122179, 4122180, 4122181, 4122182 Original log message: Adding full bibliography for 4122168--4122182.cif. |
4122169.cif |
| 119788 | 2014-07-09 | cif/ Adding structures of 4122168, 4122169, 4122170, 4122171, 4122172, 4122173, 4122174, 4122175, 4122176, 4122177, 4122178, 4122179, 4122180, 4122181, 4122182 via cif-deposit CGI script. |
4122169.cif |
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Users of the data should acknowledge the original authors of the
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