Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039728
Preview
Coordinates | 7039728.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C82 H96 N8 O10 U2 |
---|---|
Calculated formula | C82 H96 N8 O10 U2 |
SMILES | C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7cccc8c7cc7c(c8)cccc7[N]7=Cc8ccc9C(CC)(CC)c%10ccc%11C=[N](c%12cccc%13c%12cc%12c(c%13)cccc%12[N]=1[U]6(n23)(n45)(=O)(=O)[O]1CCCC1)[U]7(n89)(n%10%11)(=O)(=O)[O]1CCCC1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1 |
Title of publication | Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle. |
Authors of publication | Zheng, Xiu-Jun; Bell, Nicola L.; Stevens, Charlotte J.; Zhong, Yu-Xi; Schreckenbach, Georg; Arnold, Polly L.; Love, Jason B.; Pan, Qing-Jiang |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 40 |
Pages of publication | 15910 - 15921 |
a | 14.2852 ± 0.0002 Å |
b | 16.2683 ± 0.0003 Å |
c | 17.1398 ± 0.0003 Å |
α | 96.866 ± 0.002° |
β | 102.01 ± 0.001° |
γ | 91.407 ± 0.001° |
Cell volume | 3863.08 ± 0.11 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 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 | 0.051 |
Residual factor for significantly intense reflections | 0.0348 |
Weighted residual factors for significantly intense reflections | 0.0826 |
Weighted residual factors for all reflections included in the refinement | 0.0886 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7039728.html
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.