Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554604
Preview
| Coordinates | 1554604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H87 Cl N9 O2 Ti U |
|---|---|
| Calculated formula | C87 H87 Cl N9 O2 Ti U |
| SMILES | c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5ccc(C(C)(C)c6ccc(C=Nc7cc(C)c(C)cc7[N]7=Cc8ccc(C1(C)C)n8[U]47(n23)([n]1ccccc1)(=O)=[O][Ti]1234789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]7[cH]8[cH]9[cH]%101)Cl)[nH]6)[nH]5.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study |
| Authors of publication | Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 42 |
| Pages of publication | 9740 |
| a | 20.517 ± 0.005 Å |
| b | 21.431 ± 0.005 Å |
| c | 19.018 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 117.115 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 7443 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237415 (current) | 2019-11-24 | cif/ Adding structures of 1554601, 1554602, 1554603, 1554604, 1554605, 1554606, 1554607, 1554608, 1554609 via cif-deposit CGI script. |
1554604.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.