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Information card for entry 4070623
Preview
| Coordinates | 4070623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H48 N8 Zr2 |
|---|---|
| Calculated formula | C30 H48 N8 Zr2 |
| SMILES | [Zr]123456789([N]%10%11[Zr]%12([N]%131[C]6(=[CH]7[CH]8=[CH]9%13)C(C)(C)c1n%12ccc1)(n1c(C(C)(C)[C]2%10=[CH]3[CH]4=[CH]5%11)ccc1)(N(C)C)N(C)C)(N(C)C)N(C)C |
| Title of publication | Group-4 Dipyrrolylmethane Complexes in Intramolecular Olefin Hydroamination |
| Authors of publication | Majumder, Supriyo; Odom, Aaron L. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1174 |
| a | 10.892 ± 0.003 Å |
| b | 16.012 ± 0.004 Å |
| c | 18.471 ± 0.005 Å |
| α | 90° |
| β | 100.392 ± 0.005° |
| γ | 90° |
| Cell volume | 3168.6 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4070623.cif |
| 178595 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/06. |
4070623.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4070623.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070623.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070623.cif |
| 42601 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070623 via cif-deposit CGI script. |
4070623.cif |
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Users of the data should acknowledge the original authors of the
structural data.