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Information card for entry 4122172
Preview
| Coordinates | 4122172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cmpd_trans_3b |
|---|---|
| Chemical name | cmpd_trans_3b |
| Formula | C46 H68 N6 Ta2 |
| Calculated formula | C46 H68 N6 Ta2 |
| SMILES | [c]12([c]3([c]([Ta]4567823([N](=C(c2ccccc2)N5C(C)C)C(C)C)=[N]=[Ta]2359%104(=[N]=6)([c]4([c]2([c]5([c]9([c]4%10C)C)C)C)C)[N](=C(c2ccccc2)N3C(C)C)C(C)C)([c]7([c]18C)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 | 16.4902 ± 0.0011 Å |
| b | 15.3364 ± 0.001 Å |
| c | 17.0776 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4318.9 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0211 |
| Residual factor for significantly intense reflections | 0.0152 |
| Weighted residual factors for significantly intense reflections | 0.0297 |
| Weighted residual factors for all reflections included in the refinement | 0.0311 |
| 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. |
4122172.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. |
4122172.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. |
4122172.cif |
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Users of the data should acknowledge the original authors of the
structural data.