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Information card for entry 4071985
Preview
| Coordinates | 4071985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H56 B4 N8 |
|---|---|
| Calculated formula | C40 H56 B4 N8 |
| SMILES | c1ccn2[B]3(c4cc([B]5([n]6cccn6[B](c6cccc([B]([n]12)(n1ccc[n]31)C(C)(C)C)c6)([n]1cccn51)C(C)(C)C)C(C)(C)C)ccc4)C(C)(C)C |
| Title of publication | Di- and Tritopic Poly(pyrazol-1-yl)borate Ligands: Synthesis, Characterization, and Reactivity toward [Mn(CO)5Br] |
| Authors of publication | Morawitz, Thorsten; Zhang, Fan; Bolte, Michael; Bats, Jan W.; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5067 |
| a | 11.585 ± 0.002 Å |
| b | 11.753 ± 0.003 Å |
| c | 14.228 ± 0.002 Å |
| α | 90° |
| β | 92.957 ± 0.011° |
| γ | 90° |
| Cell volume | 1934.7 ± 0.7 Å3 |
| Cell temperature | 149 ± 2 K |
| Ambient diffraction temperature | 149 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1141 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4071985.cif |
| 178608 | 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 4/07/19. |
4071985.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071985.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071985.cif |
| 44162 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071985, 4071986, 4071987, 4071988, 4071989, 4071990, 4071991, 4071992, 4071993, 4071994 via cif-deposit CGI script. |
4071985.cif |
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Users of the data should acknowledge the original authors of the
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