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Information card for entry 4123033
Preview
| Coordinates | 4123033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H40 Ce2 Cu2 N10 O26 |
|---|---|
| Calculated formula | C38 H40 Ce2 Cu2 N10 O26 |
| SMILES | [Ce]12345678([O](C)c9c%10[O]6[Cu]6%11([N](=Cc%12c(c(ccc%12)[O]7C)[O]5%11)CCC[N]6=Cc%10ccc9)[O]=N5[O]4[Ce]4679%10%11([O]2=N(=[O]3)O[Cu]23%12[N](=Cc%13c(c(ccc%13)[O]9C)[O]63)CCC[N]2=Cc2c([O]7%12)c([O]%10C)ccc2)(ON(=O)=[O]%11)(ON(=O)=[O]4)[O]=5)(ON(=[O]1)=O)ON(=O)=[O]8 |
| Title of publication | Structure, Bonding, and Catalytic Activity of Monodisperse, Transition-Metal-Substituted CeO2 Nanoparticles. |
| Authors of publication | Elias, Joseph S.; Risch, Marcel; Giordano, Livia; Mansour, Azzam N.; Shao-Horn, Yang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141126140831004 |
| a | 9.3373 ± 0.0009 Å |
| b | 11.5258 ± 0.0011 Å |
| c | 13.0679 ± 0.0013 Å |
| α | 67.652 ± 0.002° |
| β | 71.758 ± 0.002° |
| γ | 70.559 ± 0.002° |
| Cell volume | 1198.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 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 | 0.0166 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.0387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123033.cif |
| 179032 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30. |
4123033.cif |
| 128282 | 2014-12-06 | cif/ Adding structures of 4123033 via cif-deposit CGI script. |
4123033.cif |
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