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Information card for entry 4069429
Preview
| Coordinates | 4069429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H62 B2 K2 N12 O8 |
|---|---|
| Calculated formula | C43 H62 B2 K2 N12 O8 |
| Title of publication | Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic Cyclopentadienyl/Scorpionate Hybrid Ligand |
| Authors of publication | Kunz, Kerstin; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 10 |
| Pages of publication | 3079 |
| a | 13.4501 ± 0.0011 Å |
| b | 13.8661 ± 0.001 Å |
| c | 16.171 ± 0.0013 Å |
| α | 110.104 ± 0.006° |
| β | 107.52 ± 0.006° |
| γ | 92.996 ± 0.006° |
| Cell volume | 2659.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1236 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for significantly intense reflections | 0.2601 |
| Weighted residual factors for all reflections included in the refinement | 0.2891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069429.cif |
| 178583 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94. |
4069429.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4069429.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069429.cif |
| 40292 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069427, 4069428, 4069429, 4069430, 4069431, 4069432 via cif-deposit CGI script. |
4069429.cif |
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Users of the data should acknowledge the original authors of the
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