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Information card for entry 4346066
Preview
| Coordinates | 4346066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N4 O6 Ru |
|---|---|
| Calculated formula | C20 H19 N4 O6 Ru |
| SMILES | [Ru]123(Oc4nc(=O)[nH]c5c4[n]1c1ccccc1n5)(OC(=CC(=[O]2)C)C)[O]=C(C)C=C(O3)C |
| Title of publication | Revelation of varying bonding motif of alloxazine, a flavin analogue, in selected ruthenium(II/III) frameworks. |
| Authors of publication | Mondal, Prasenjit; Ray, Ritwika; Das, Ankita; Lahiri, Goutam Kumar |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 6 |
| Pages of publication | 3012 - 3021 |
| a | 7.506 ± 0.003 Å |
| b | 10.903 ± 0.004 Å |
| c | 13.563 ± 0.005 Å |
| α | 68.519 ± 0.013° |
| β | 76.49 ± 0.017° |
| γ | 75.877 ± 0.016° |
| Cell volume | 988.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4346066.cif |
| 231604 | 2019-11-22 | cif/ Adding structures of 4346066 via cif-deposit CGI script. |
4346066.cif |
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Users of the data should acknowledge the original authors of the
structural data.