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Information card for entry 7051743
Preview
Coordinates | 7051743.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H12 I N O4 S |
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Calculated formula | C11 H12 I N O4 S |
SMILES | C1(=O)N(I)S(=O)(=O)c2ccccc12.O1CCCC1 |
Title of publication | EDA Complexes of N-halosaccharins with N- and O-donor ligands |
Authors of publication | Dolenc, Darko; Modec, Barbara |
Journal of publication | New Journal of Chemistry |
Year of publication | 2009 |
Journal volume | 33 |
Journal issue | 11 |
Pages of publication | 2344 |
a | 8.2428 ± 0.0001 Å |
b | 9.1428 ± 0.0001 Å |
c | 17.6493 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1330.09 ± 0.03 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P m n b |
Hall space group symbol | -P 2bc 2a |
Residual factor for all reflections | 0.0226 |
Residual factor for significantly intense reflections | 0.0212 |
Weighted residual factors for significantly intense reflections | 0.0521 |
Weighted residual factors for all reflections included in the refinement | 0.0528 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180071 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/17. |
7051743.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051743.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051743.cif |
1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051743.cif |
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Users of the data should acknowledge the original authors of the
structural data.