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Information card for entry 2108583
Preview
| Coordinates | 2108583.cif |
|---|---|
| Structure factors | 2108583.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C30 H44 N30 O32 V10 |
|---|---|
| Calculated formula | C30 H44 N30 O32 V10 |
| SMILES | c12c(nc[nH+]c1N)[nH]cn2.O.O.[O]1[V]2345[O]6[V]789(O[V]%10%11%12(=O)O[V]%13%14%15([O]3[V]3%16%17(O[V]%18%19(=O)(O[V]%20%216(=O)[O]7[V]6(O%11)(O[V](O%18)([O]4%16%19%206)(O%17)(=O)O%21)(O%133)[O]58%12%14[V]1(O%10)(O9)(=O)O%15)O2)=O)=O)=O.c12c([nH+]cnc1[nH]cn2)N.c12c(nc[nH+]c1N)[nH]cn2.O.O.Nc1[nH+]cnc2[nH]cnc12.c12c([nH]cn2)nc[nH+]c1N.c12c(nc[nH+]c1N)[nH]cn2 |
| Title of publication | Crystal engineering of an adenine–decavanadate molecular device towards label-free chemical sensing and biological screening |
| Authors of publication | Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| a | 11.3756 ± 0.0003 Å |
| b | 11.5611 ± 0.0003 Å |
| c | 14.0894 ± 0.0004 Å |
| α | 73.533 ± 0.002° |
| β | 67.176 ± 0.003° |
| γ | 60.845 ± 0.003° |
| Cell volume | 1481.18 ± 0.08 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108583.cif 2108583.hkl |
| 247185 | 2020-01-24 | cif/ hkl/ Adding structures of 2108583 via cif-deposit CGI script. |
2108583.cif 2108583.hkl |
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Users of the data should acknowledge the original authors of the
structural data.