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Information card for entry 1546323
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1546323.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H26 Bi N O3 S |
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Calculated formula | C29 H26 Bi N O3 S |
SMILES | [Bi]12(c3c(cccc3)C[N]2(Cc2c1cccc2)Cc1ccccc1)OS(=O)(=O)c1ccc(cc1)C=C |
Title of publication | Heterocyclic bismuth(iii) compounds with transannular N→Bi interactions as catalysts for the oxidation of thiophenol to diphenyldisulfide |
Authors of publication | Toma, Ana M.; Raţ, Ciprian I.; Pavel, Octavian D.; Hardacre, Christopher; Rüffer, Tobias; Lang, Heinrich; Mehring, Michael; Silvestru, Anca; Pârvulescu, Vasile I. |
Journal of publication | Catal. Sci. Technol. |
Year of publication | 2017 |
a | 12.068 ± 0.0011 Å |
b | 14.0151 ± 0.0013 Å |
c | 15.1158 ± 0.0014 Å |
α | 90° |
β | 91.579 ± 0.002° |
γ | 90° |
Cell volume | 2555.6 ± 0.4 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0466 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0655 |
Weighted residual factors for all reflections included in the refinement | 0.0689 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
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/1546323.html
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Users of the data should acknowledge the original authors of the
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