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Information card for entry 4068834
Preview
| Coordinates | 4068834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 N4 O2 |
|---|---|
| Calculated formula | C10 H12 N4 O2 |
| SMILES | c1cc(/N=N/c2ccncc2)ccn1.O.O |
| Title of publication | Reactions of Low-Valent Titanocene(II) Fragments withtrans-4,4′-Azobispyridine (RNNR, R = C5H4N): Formation of Tetranuclear Molecular Squares bytrans−cisIsomerization |
| Authors of publication | Theilmann, Oliver; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 2799 |
| a | 9.9257 ± 0.0019 Å |
| b | 4.702 ± 0.0006 Å |
| c | 11.978 ± 0.003 Å |
| α | 90° |
| β | 96.82 ± 0.03° |
| γ | 90° |
| Cell volume | 555.07 ± 0.19 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.857 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4068834.cif |
| 178578 | 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 4/06/88. |
4068834.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068834.cif |
| 40003 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068834 via cif-deposit CGI script. |
4068834.cif |
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Users of the data should acknowledge the original authors of the
structural data.