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Information card for entry 4126320
Preview
Coordinates | 4126320.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H10 Cl4 I2 N2 Np O2 |
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Calculated formula | C10 H10 Cl4 I2 N2 Np O2 |
SMILES | c1cc(I)cc[nH+]1.O=[Np](Cl)(=O)(Cl)(Cl)Cl.c1cc(cc[nH+]1)I |
Title of publication | Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly. |
Authors of publication | Surbella, Robert G.; Ducati, Lucas Colucci; Pellegrini, Kristi L.; McNamara, Bruce K.; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Christopher L. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
a | 16.084 ± 0.004 Å |
b | 8.61 ± 0.002 Å |
c | 6.9394 ± 0.0018 Å |
α | 90° |
β | 103.004 ± 0.003° |
γ | 90° |
Cell volume | 936.3 ± 0.4 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 7 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0233 |
Residual factor for significantly intense reflections | 0.0198 |
Weighted residual factors for significantly intense reflections | 0.0409 |
Weighted residual factors for all reflections included in the refinement | 0.0425 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
Diffraction radiation probe | x-ray |
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/4126320.html
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