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Information card for entry 4069430
Preview
| Coordinates | 4069430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H38 B2 K2 N12 O2 |
|---|---|
| Calculated formula | C31 H38 B2 K2 N12 O2 |
| 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 | 12.082 ± 0.0018 Å |
| b | 12.2134 ± 0.0017 Å |
| c | 13.376 ± 0.002 Å |
| α | 80.155 ± 0.012° |
| β | 83.18 ± 0.012° |
| γ | 66.351 ± 0.011° |
| Cell volume | 1778.7 ± 0.5 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 | 0.125 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| 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. |
4069430.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. |
4069430.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4069430.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069430.cif |
| 40292 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069427, 4069428, 4069429, 4069430, 4069431, 4069432 via cif-deposit CGI script. |
4069430.cif |
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Users of the data should acknowledge the original authors of the
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