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Information card for entry 4126316
Preview
Coordinates | 4126316.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H10 Br2 Cl4 N2 O2 Pu |
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Calculated formula | C10 H10 Br2 Cl4 N2 O2 Pu |
SMILES | c1cc(cc[nH+]1)Br.O=[Pu](Cl)(Cl)(=O)(Cl)Cl.c1cc(cc[nH+]1)Br |
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 | 16.1488 ± 0.0009 Å |
b | 8.734 ± 0.0005 Å |
c | 6.7757 ± 0.0004 Å |
α | 90° |
β | 101.912 ± 0.002° |
γ | 90° |
Cell volume | 935.09 ± 0.09 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0176 |
Residual factor for significantly intense reflections | 0.0176 |
Weighted residual factors for significantly intense reflections | 0.0423 |
Weighted residual factors for all reflections included in the refinement | 0.0423 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4126316.html
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