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Information card for entry 7062997
Preview
Coordinates | 7062997.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H14 I N3 O |
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Calculated formula | C18 H14 I N3 O |
Title of publication | Cu-catalyzed cycloaddition of aryl azides to 1-iodobuta-1,3-diynes: an experimental and quantum chemical study of unusual regiochemistry |
Authors of publication | Govdi, Anastasia I.; Danilkina, Natalia A.; Shtyrov, Andrey A.; Ryazantsev, Mikhail N.; Kim, Mia D.; Kryukova, Mariya A.; Balova, Irina A. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2024 |
Journal volume | 48 |
Journal issue | 11 |
Pages of publication | 4831 - 4845 |
a | 7.2957 ± 0.0002 Å |
b | 7.4157 ± 0.0002 Å |
c | 15.3505 ± 0.0002 Å |
α | 98.052 ± 0.002° |
β | 101.391 ± 0.002° |
γ | 90.231 ± 0.002° |
Cell volume | 805.69 ± 0.03 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0437 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.1095 |
Weighted residual factors for all reflections included in the refinement | 0.1111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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