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Information card for entry 4503149
Preview
| Coordinates | 4503149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H35 Br O5 |
|---|---|
| Calculated formula | C41 H35 Br O5 |
| Title of publication | Mapping Out the Molecular Interplay in Monohalobenzene Inclusion Complexes ofp-H-calix[5]arene Using Hirshfeld Surfaces |
| Authors of publication | Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Raston, Colin L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 890 |
| a | 19.552 ± 0.001 Å |
| b | 19.552 Å |
| c | 14.587 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4829.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 158 |
| Hermann-Mauguin space group symbol | P 3 c 1 |
| Hall space group symbol | P 3 -2"c |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179562 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503149.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 {}' |
4503149.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503149.cif |
| 41384 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503149 via cif-deposit CGI script. |
4503149.cif |
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Users of the data should acknowledge the original authors of the
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