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Information card for entry 1515160
Preview
| Coordinates | 1515160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H8 O4 |
|---|---|
| Calculated formula | C16 H8 O4 |
| SMILES | o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1.o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1.o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1 |
| Title of publication | β-Oligofurans |
| Authors of publication | Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 2133 |
| a | 8.8594 ± 0.0003 Å |
| b | 8.8592 ± 0.0002 Å |
| c | 46.7607 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3670.12 ± 0.19 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections | 1.89 |
| Goodness-of-fit parameter for significantly intense reflections | 1.91 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189978 (current) | 2017-01-06 | cif/1/51/51/ (antanas@echidna.ibt.lt) Changing the _atom_type_symbol data item values to match the ones in related data items (e. g. _atom_site_type_symbol) in entry 1515160. |
1515160.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515160.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1515160.cif |
| 110884 | 2014-04-20 | cif/ Adding structures of 1515149, 1515150, 1515151, 1515152, 1515153, 1515154, 1515155, 1515156, 1515157, 1515158, 1515159, 1515160 via cif-deposit CGI script. |
1515160.cif |
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Users of the data should acknowledge the original authors of the
structural data.