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Information card for entry 7205784
Preview
Coordinates | 7205784.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H8 Br N O4 S |
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Calculated formula | C13 H8 Br N O4 S |
SMILES | Brc1ccc(cc1)Sc1ccc(N(=O)=O)cc1C(=O)O |
Title of publication | Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity |
Authors of publication | Jacob, C.; da Piedade, Fátima M.; Robalo, M. Paula; Duarte, M. Teresa |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 7 |
Pages of publication | 2604 |
a | 7.049 ± 0.002 Å |
b | 11.888 ± 0.003 Å |
c | 16.218 ± 0.005 Å |
α | 86.15 ± 0.01° |
β | 84.556 ± 0.0014° |
γ | 86.298 ± 0.0011° |
Cell volume | 1347.5 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1207 |
Residual factor for significantly intense reflections | 0.0605 |
Weighted residual factors for significantly intense reflections | 0.1496 |
Weighted residual factors for all reflections included in the refinement | 0.1695 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180388 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205784.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205784.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205784.cif |
21010 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205784, 7205785, 7205786, 7205787, 7205788 via cif-deposit CGI script. |
7205784.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.