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Information card for entry 4347853
Preview
| Coordinates | 4347853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H74 N8 Ni2 O20 Sm2 |
|---|---|
| Calculated formula | C80 H74 N8 Ni2 O20 Sm2 |
| SMILES | c12ccccc1[N]1=Cc3cccc4[O](C)[Sm]56789([N](c%10c([O]6%11[Ni]61([O]5c34)([O]2[Sm]12345([N](c%12c([O]63[Ni]36%11([N](c%11c(cccc%11)[O]93)=Cc3cccc([O]2C)c3[O]16)[OH2])cccc%12)=Cc1cccc(OC)c1O4)Oc1c(OC)cccc1C=[O]5)[OH2])cccc%10)=Cc1c(O7)c(OC)ccc1)Oc1c(OC)cccc1C=[O]8.N#CC.N#CC.N#CC.N#CC |
| Title of publication | Efficient Ni(II)2Ln(III)2 Electrocyclization Catalysts for the Synthesis of trans-4,5-Diaminocyclopent-2-enones from 2-Furaldehyde and Primary or Secondary Amines. |
| Authors of publication | Griffiths, Kieran; Kumar, Prashant; Mattock, James D.; Abdul-Sada, Alaa; Pitak, Mateusz B.; Coles, Simon J.; Navarro, Oscar; Vargas, Alfredo; Kostakis, George E. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 14 |
| Pages of publication | 6988 - 6994 |
| a | 10.1257 ± 0.0004 Å |
| b | 13.9327 ± 0.0006 Å |
| c | 15.1393 ± 0.001 Å |
| α | 111.094 ± 0.008° |
| β | 98.398 ± 0.007° |
| γ | 107.056 ± 0.008° |
| Cell volume | 1827.7 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
4347853.cif |
| 232541 | 2019-11-23 | cif/ Adding structures of 4347853, 4347854, 4347855, 4347856, 4347857, 4347858, 4347859 via cif-deposit CGI script. |
4347853.cif |
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