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Information card for entry 7057381
Preview
Coordinates | 7057381.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H22 I2 N2 O2 |
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Calculated formula | C22 H22 I2 N2 O2 |
Title of publication | Competition between hydrogen bonds and halogen bonds: a structural study |
Authors of publication | Gamekkanda, Janaka C.; Sinha, Abhijeet S.; Desper, John; Đaković, Marijana; Aakeröy, Christer B. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2018 |
Journal volume | 42 |
Journal issue | 13 |
Pages of publication | 10539 |
a | 7.844 ± 0.0014 Å |
b | 11.568 ± 0.002 Å |
c | 12.755 ± 0.002 Å |
α | 92.124 ± 0.006° |
β | 97.154 ± 0.006° |
γ | 109.722 ± 0.006° |
Cell volume | 1077.1 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 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 | 0.0349 |
Residual factor for significantly intense reflections | 0.0297 |
Weighted residual factors for significantly intense reflections | 0.0706 |
Weighted residual factors for all reflections included in the refinement | 0.0734 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
230396 (current) | 2019-11-17 | cif/ Updating files of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 Original log message: Adding full bibliography for 7057378--7057386.cif. |
7057381.cif |
207648 | 2018-05-03 | cif/ Adding structures of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 via cif-deposit CGI script. |
7057381.cif |
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Users of the data should acknowledge the original authors of the
structural data.