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Information card for entry 1508367
Preview
Coordinates | 1508367.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H32 I2 O8 |
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Calculated formula | C24 H32 I2 O8 |
SMILES | II.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12 |
Title of publication | Iodine Molecules Included in the Structure of Dibenzo-24-Crown-8, (I2)@(db24c8) |
Authors of publication | Walbaum, Christine; Pantenburg, Ingo; Meyer, Gerd |
Journal of publication | Crystals |
Year of publication | 2011 |
Journal volume | 1 |
Journal issue | 4 |
Pages of publication | 215 - 219 |
a | 4.8499 ± 0.0011 Å |
b | 12.037 ± 0.003 Å |
c | 12.804 ± 0.002 Å |
α | 64.561 ± 0.015° |
β | 86.815 ± 0.017° |
γ | 83.893 ± 0.017° |
Cell volume | 671.1 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0804 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0625 |
Weighted residual factors for all reflections included in the refinement | 0.0751 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.835 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508367.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 {}' |
1508367.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508367.cif |
68800 | 2012-11-20 | cif/ Adding structures of 1508367 via cif-deposit CGI script. |
1508367.cif |
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Users of the data should acknowledge the original authors of the
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