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Information card for entry 4326788
Preview
Coordinates | 4326788.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H4 B Cl F I O2 |
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Calculated formula | C6 H4 B Cl F I O2 |
SMILES | [I]1(Cl)OB(O)c2c1cccc2F |
Title of publication | Preparation and X-ray Crystal Study of Benziodoxaborole Derivatives: New Hypervalent Iodine Heterocycles |
Authors of publication | Victor N. Nemykin; Andrey V. Maskaev; Margarita R. Geraskina; Mekhman S. Yusubov; Viktor V. Zhdankin |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 11263 - 11272 |
a | 7.4745 ± 0.0004 Å |
b | 10.5487 ± 0.0006 Å |
c | 11.7411 ± 0.0008 Å |
α | 109.722 ± 0.008° |
β | 99.391 ± 0.007° |
γ | 97.56 ± 0.007° |
Cell volume | 842.22 ± 0.11 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0341 |
Residual factor for significantly intense reflections | 0.0272 |
Weighted residual factors for all reflections | 0.0667 |
Weighted residual factors for significantly intense reflections | 0.0649 |
Weighted residual factors for all reflections included in the refinement | 0.0667 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9739 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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