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Information card for entry 4326790
Preview
Coordinates | 4326790.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H36 B4 F4 I4 O12 |
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Calculated formula | C32 H36 B4 F4 I4 O12 |
SMILES | [I]1([O]2[B]3(OC)[O]([I](OC)c4c3c(F)ccc4)[B]3(OC)[O]([I](OC)c4c3c(F)ccc4)[B]3(OC)[O]([B]2(OC)c2c1cccc2F)[I](OC)c1c3c(F)ccc1)OC |
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 | 15.321 ± 0.0003 Å |
b | 13.6647 ± 0.0002 Å |
c | 37.391 ± 0.003 Å |
α | 90° |
β | 99.24 ± 0.007° |
γ | 90° |
Cell volume | 7726.5 ± 0.7 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0561 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for all reflections | 0.0753 |
Weighted residual factors for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.0753 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0016 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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