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Information card for entry 7131310
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7131310.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H33 Bi N4 O13 |
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Calculated formula | C23 H33 Bi N4 O13 |
SMILES | [Bi]1234567[O]=C(O)C[N]5(Cc5[n]6c(ccc5)C(=O)O3)[C@H]3CCC[C@@H]3[N]7(Cc3[n]4c(C(=O)O1)ccc3)CC(=O)O2.O.O.O.O.O.[Bi]1234567[O]=C(O)C[N]5(Cc5[n]6c(ccc5)C(=O)O3)[C@@H]3CCC[C@H]3[N]7(Cc3[n]4c(C(=O)O1)ccc3)CC(=O)O2.O.O.O.O.O |
Title of publication | Rigid H<sub>4</sub>OCTAPA derivatives as model chelators for the development of Bi(III)-based radiopharmaceuticals. |
Authors of publication | Lucio-Martínez, Fátima; Esteban-Gómez, David; Valencia, Laura; Horváth, Dávid; Szücs, Dániel; Fekete, Anikó; Szikra, Dezső; Tircsó, Gyula; Platas-Iglesias, Carlos |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2023 |
Journal volume | 59 |
Journal issue | 23 |
Pages of publication | 3443 - 3446 |
a | 10.0759 ± 0.0007 Å |
b | 11.0409 ± 0.0007 Å |
c | 12.3655 ± 0.0007 Å |
α | 102.261 ± 0.002° |
β | 95.473 ± 0.002° |
γ | 92.621 ± 0.002° |
Cell volume | 1335.04 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 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 | 0.0122 |
Residual factor for significantly intense reflections | 0.0119 |
Weighted residual factors for significantly intense reflections | 0.0285 |
Weighted residual factors for all reflections included in the refinement | 0.0286 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
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/7131310.html
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Users of the data should acknowledge the original authors of the
structural data.