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Information card for entry 4078011
Preview
| Coordinates | 4078011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H56 B2 Ca N12 |
|---|---|
| Calculated formula | C60 H56 B2 Ca N12 |
| SMILES | [BH](n1[n]2c(cc1C)c1ccccc1)(n1[n]3c(cc1C)c1ccccc1)n1[n]([Ca]2345[n]2n([BH](n3c(cc(c6ccccc6)[n]34)C)n3[n]5c(cc3C)c3ccccc3)c(cc2c2ccccc2)C)c(cc1C)c1ccccc1 |
| Title of publication | Tris(pyrazolyl)borate Complexes of the Alkaline-Earth Metals: Alkylaluminate Precursors and Schlenk-Type Rearrangements |
| Authors of publication | Michel, Olaf; Dietrich, H. Martin; Litlabø, Rannveig; Törnroos, Karl W.; Maichle-Mössmer, Cäcilia; Anwander, Reiner |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3119 |
| a | 18.6952 ± 0.001 Å |
| b | 13.6002 ± 0.0007 Å |
| c | 20.7781 ± 0.0011 Å |
| α | 90° |
| β | 97.601 ± 0.001° |
| γ | 90° |
| Cell volume | 5236.6 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4078011.cif |
| 178669 | 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 4/07/80. |
4078011.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078011.cif |
| 57665 | 2012-05-18 | cif/ Adding structures of 4078005, 4078006, 4078007, 4078008, 4078009, 4078010, 4078011, 4078012 via cif-deposit CGI script. |
4078011.cif |
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