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Information card for entry 2108090
Preview
Coordinates | 2108090.cif |
---|---|
Structure factors | 2108090.hkl |
Original IUCr paper | HTML |
Formula | C27 H23 F6 I2 N3 O7 S2 |
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Calculated formula | C27 H23 F6 I2 N3 O7 S2 |
Title of publication | Experimental investigation of halogen-bond hard‒soft acid‒base complementarity |
Authors of publication | Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 203 - 209 |
a | 22.4519 ± 0.0012 Å |
b | 18.1915 ± 0.0009 Å |
c | 8.0879 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3303.4 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0756 |
Residual factor for significantly intense reflections | 0.0648 |
Weighted residual factors for significantly intense reflections | 0.1177 |
Weighted residual factors for all reflections included in the refinement | 0.1212 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.313 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199051 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108090, 2108091, 2108092, 2108093 via cif-deposit CGI script. |
2108090.cif 2108090.hkl |
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Users of the data should acknowledge the original authors of the
structural data.