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Information card for entry 4508167
Preview
Coordinates | 4508167.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H11 N3 O4 S |
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Calculated formula | C12 H11 N3 O4 S |
Title of publication | Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks |
Authors of publication | Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 4002 |
a | 10.408 ± 0.001 Å |
b | 11.773 ± 0.001 Å |
c | 12.019 ± 0.002 Å |
α | 73.41 ± 0.01° |
β | 69.53 ± 0.01° |
γ | 71.55 ± 0.01° |
Cell volume | 1283.2 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0512 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.102 |
Weighted residual factors for all reflections included in the refinement | 0.1103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4508167.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4508167.cif |
88875 | 2013-10-09 | cif/ Adding structures of 4508167 via cif-deposit CGI script. |
4508167.cif |
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Users of the data should acknowledge the original authors of the
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